2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile

C12H8ClF2N5O — CID 169396382

IUPAC2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(Cl)cc1OC(F)F
InChIInChI=1S/C12H8ClF2N5O/c13-5-1-2-6(8(3-5)21-11(14)15)9-7(4-16)10(17)20-12(18)19-9/h1-3,11H,(H4,17,18,19,20)
InChIKeyJPKREQWTQVACNG-UHFFFAOYSA-N
MW311.68 g/mol
LogP2.43
Rot. Bonds3

About 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396382) has the molecular formula C12H8ClF2N5O and a molecular weight of 311.68 g/mol. Its IUPAC name is 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169396382
Molecular FormulaC12H8ClF2N5O
Molecular Weight311.68 g/mol
Exact Mass311.04
IUPAC Name2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(Cl)cc1OC(F)F
InChIInChI=1S/C12H8ClF2N5O/c13-5-1-2-6(8(3-5)21-11(14)15)9-7(4-16)10(17)20-12(18)19-9/h1-3,11H,(H4,17,18,19,20)
InChIKeyJPKREQWTQVACNG-UHFFFAOYSA-N
XLogP2.43
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-[4-(3,5-dichlorophenyl)-2-fluorophenyl]pyrimidine-5-carbonitrile
CID 169397259
2,4-diamino-6-(2-chloro-4-fluorophenyl)pyrimidine-5-carbonitrile
CID 169396041
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169397431
2,4-diamino-6-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398772
2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396721
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396291
2-amino-4-chloro-6-(difluoromethoxy)benzonitrile
CID 171011900
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396194
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile (CID 169396382) is 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(Cl)cc1OC(F)F.
What is the InChIKey of 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is JPKREQWTQVACNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N5O/c13-5-1-2-6(8(3-5)21-11(14)15)9-7(4-16)10(17)20-12(18)19-9/h1-3,11H,(H4,17,18,19,20).
What are the key properties of 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 311.68 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).