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

C18H13ClFN5O — CID 169396608

IUPAC2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OCc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C18H13ClFN5O/c19-14-6-1-10(7-15(14)20)9-26-12-4-2-11(3-5-12)16-13(8-21)17(22)25-18(23)24-16/h1-7H,9H2,(H4,22,23,24,25)
InChIKeyFWTXVXRXAMXNIH-UHFFFAOYSA-N
MW369.79 g/mol
LogP3.55
Rot. Bonds4

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

2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396608) has the molecular formula C18H13ClFN5O and a molecular weight of 369.79 g/mol. Its IUPAC name is 2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
PubChem CID169396608
Molecular FormulaC18H13ClFN5O
Molecular Weight369.79 g/mol
Exact Mass369.08
IUPAC Name2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OCc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C18H13ClFN5O/c19-14-6-1-10(7-15(14)20)9-26-12-4-2-11(3-5-12)16-13(8-21)17(22)25-18(23)24-16/h1-7H,9H2,(H4,22,23,24,25)
InChIKeyFWTXVXRXAMXNIH-UHFFFAOYSA-N
XLogP3.55
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396266
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]acetonitrile
CID 102794503
2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398736
2-chloro-4-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878038
2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397384
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397802
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396721
2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396291

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (CID 169396608) is 2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(OCc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is FWTXVXRXAMXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O/c19-14-6-1-10(7-15(14)20)9-26-12-4-2-11(3-5-12)16-13(8-21)17(22)25-18(23)24-16/h1-7H,9H2,(H4,22,23,24,25).
What are the key properties of 2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 369.79 g/mol, XLogP of 3.55, 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-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).