4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

C22H17F2N5O — CID 19153925

IUPAC4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H17F2N5O/c23-18-11-8-15(12-19(18)24)29-22-20(25)21(26-13-27-22)28-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-13H,25H2,(H2,26,27,28,29)
InChIKeyWRSOXVIHSCTCKG-UHFFFAOYSA-N
MW405.41 g/mol
LogP5.62
Rot. Bonds6

About 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19153925) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19153925
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H17F2N5O/c23-18-11-8-15(12-19(18)24)29-22-20(25)21(26-13-27-22)28-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-13H,25H2,(H2,26,27,28,29)
InChIKeyWRSOXVIHSCTCKG-UHFFFAOYSA-N
XLogP5.62
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153095
4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546325
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
4-N-(4-methyl-2-pyridinyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545280
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
4-N-butan-2-yl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19154145
4-N,4-N-diethyl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19136861
6-(2-tert-butylhydrazinyl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine
CID 19152757
4-N-(4-ethoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19149235

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (CID 19153925) is 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(Oc3ccccc3)cc2)ncnc1Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is WRSOXVIHSCTCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c23-18-11-8-15(12-19(18)24)29-22-20(25)21(26-13-27-22)28-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-13H,25H2,(H2,26,27,28,29).
What are the key properties of 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 405.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19153925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).