2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile

C12H8ClF2N5 — CID 169398820

IUPAC2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1c(F)cc(Cl)c(-c2nc(N)nc(N)c2C#N)c1F
InChIInChI=1S/C12H8ClF2N5/c1-4-7(14)2-6(13)8(9(4)15)10-5(3-16)11(17)20-12(18)19-10/h2H,1H3,(H4,17,18,19,20)
InChIKeyLJGXSNYIORZQLN-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.42
Rot. Bonds1

About 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398820) has the molecular formula C12H8ClF2N5 and a molecular weight of 295.68 g/mol. Its IUPAC name is 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile
PubChem CID169398820
Molecular FormulaC12H8ClF2N5
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1c(F)cc(Cl)c(-c2nc(N)nc(N)c2C#N)c1F
InChIInChI=1S/C12H8ClF2N5/c1-4-7(14)2-6(13)8(9(4)15)10-5(3-16)11(17)20-12(18)19-10/h2H,1H3,(H4,17,18,19,20)
InChIKeyLJGXSNYIORZQLN-UHFFFAOYSA-N
XLogP2.42
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396291
2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile
CID 169398682
2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
CID 169398257
2,4-diamino-6-(2-chloro-6-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169397924
2,4-diamino-6-(2-chloro-4-fluorophenyl)pyrimidine-5-carbonitrile
CID 169396041
2,4-diamino-6-[4-(3,5-dichlorophenyl)-2-fluorophenyl]pyrimidine-5-carbonitrile
CID 169397259
2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile
CID 169398430
2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169398857
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile (CID 169398820) is 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile is Cc1c(F)cc(Cl)c(-c2nc(N)nc(N)c2C#N)c1F.
What is the InChIKey of 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is LJGXSNYIORZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N5/c1-4-7(14)2-6(13)8(9(4)15)10-5(3-16)11(17)20-12(18)19-10/h2H,1H3,(H4,17,18,19,20).
What are the key properties of 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 295.68 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).