2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

C18H12ClF2N5O — CID 169396721

IUPAC2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc(Cl)ccc1OCc1cc(F)cc(F)c1
InChIInChI=1S/C18H12ClF2N5O/c19-10-1-2-15(27-8-9-3-11(20)6-12(21)4-9)13(5-10)16-14(7-22)17(23)26-18(24)25-16/h1-6H,8H2,(H4,23,24,25,26)
InChIKeyZOTLNTIJDJDLMT-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.69
Rot. Bonds4

About 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396721) has the molecular formula C18H12ClF2N5O and a molecular weight of 387.78 g/mol. Its IUPAC name is 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
PubChem CID169396721
Molecular FormulaC18H12ClF2N5O
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC Name2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc(Cl)ccc1OCc1cc(F)cc(F)c1
InChIInChI=1S/C18H12ClF2N5O/c19-10-1-2-15(27-8-9-3-11(20)6-12(21)4-9)13(5-10)16-14(7-22)17(23)26-18(24)25-16/h1-6H,8H2,(H4,23,24,25,26)
InChIKeyZOTLNTIJDJDLMT-UHFFFAOYSA-N
XLogP3.69
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169397431
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397802
2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
CID 169398818
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396382
2,4-diamino-6-(2-chloro-4-fluorophenyl)pyrimidine-5-carbonitrile
CID 169396041
2,4-diamino-6-[2-[(3-methylphenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397341
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396785
2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396608
2,4-diamino-6-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397352

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (CID 169396721) is 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cc(Cl)ccc1OCc1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is ZOTLNTIJDJDLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O/c19-10-1-2-15(27-8-9-3-11(20)6-12(21)4-9)13(5-10)16-14(7-22)17(23)26-18(24)25-16/h1-6H,8H2,(H4,23,24,25,26).
What are the key properties of 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 387.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).