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

C18H13F2N5O — CID 169396730

IUPAC2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OCc2cccc(F)c2)c(F)c1
InChIInChI=1S/C18H13F2N5O/c19-12-3-1-2-10(6-12)9-26-15-5-4-11(7-14(15)20)16-13(8-21)17(22)25-18(23)24-16/h1-7H,9H2,(H4,22,23,24,25)
InChIKeyJZLUXCMIHYTDSU-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.04
Rot. Bonds4

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

2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396730) has the molecular formula C18H13F2N5O and a molecular weight of 353.33 g/mol. Its IUPAC name is 2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
PubChem CID169396730
Molecular FormulaC18H13F2N5O
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Name2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(OCc2cccc(F)c2)c(F)c1
InChIInChI=1S/C18H13F2N5O/c19-12-3-1-2-10(6-12)9-26-15-5-4-11(7-14(15)20)16-13(8-21)17(22)25-18(23)24-16/h1-7H,9H2,(H4,22,23,24,25)
InChIKeyJZLUXCMIHYTDSU-UHFFFAOYSA-N
XLogP3.04
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
CID 169398818
2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396721
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-[3-(2,4-difluorophenyl)phenyl]pyrimidine-5-carbonitrile
CID 169396904
2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396608
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397384
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (CID 169396730) is 2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(OCc2cccc(F)c2)c(F)c1.
What is the InChIKey of 2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is JZLUXCMIHYTDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O/c19-12-3-1-2-10(6-12)9-26-15-5-4-11(7-14(15)20)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-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 353.33 g/mol, XLogP of 3.04, 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-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).