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99586-66-0

99586-66-0

2-Amino-4-chloro-6-methylpyrimidine-5-carbonitrile

Synonyms
  • 2-Amino-4-chloro-6-methylpyrimidine-5-carbonitrile
  • 99586-66-0
  • MFCD20704020
  • 2-amino-4-chloro-6-methyl-5-Pyrimidinecarbonitrile
  • SCHEMBL11900926
Molecular Formula
C6H5ClN4

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Molecular Formula
C6H5ClN4
Iupac Name
2-amino-4-chloro-6-methylpyrimidine-5-carbonitrile
Canonical Smiles
CC1=C(C(=NC(=N1)N)Cl)C#N
StdInChi
InChI=1S/C6H5ClN4/c1-3-4(2-8)5(7)11-6(9)10-3/h1H3,(H2,9,10,11)
StdInChiKey
BUGYLQNXUJUMKZ-UHFFFAOYSA-N
Molecular Weight
168.58
Exact Mass
168.0202739
Average Mass
168.584 Da
Monoisotopic Mass
168.0202739
Boiling Point
433.7±55.0 °C at 760 mmHg
Flash Point
216.1±31.5 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization
69.0±3.0 kJ/mol
Refractive Index
1.602
Molar Refractivity
40.0±0.4 cm3
Polar Surface Area
75.6 Ų
Polarizability
15.9±0.5 10-24cm3
Surface Tension
79.0±5.0 dyne/cm
Molar Volume
116.5±5.0 cm3
xLogP3AA
0.9
Acd LogP
1.05
Acd LogD Ph55
0.93
Acd Bcf Ph55
3.00
Acd Koc Ph55
76.44
Acd LogD Ph74
0.93
Acd Bcf Ph74
3.00
Acd Koc Ph74
76.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Heavy Atom Count
11
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
4
H Bond Donors
2
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
186
Compound is Canonicalized
Yes

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