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

C24H23N5O — CID 22546325

IUPAC4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCc1ccc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc1C
InChIInChI=1S/C24H23N5O/c1-16-8-9-19(14-17(16)2)29-24-22(25)23(26-15-27-24)28-18-10-12-21(13-11-18)30-20-6-4-3-5-7-20/h3-15H,25H2,1-2H3,(H2,26,27,28,29)
InChIKeyINIPICXBQSMRQV-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.96
Rot. Bonds6

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

4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22546325) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID22546325
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCc1ccc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc1C
InChIInChI=1S/C24H23N5O/c1-16-8-9-19(14-17(16)2)29-24-22(25)23(26-15-27-24)28-18-10-12-21(13-11-18)30-20-6-4-3-5-7-20/h3-15H,25H2,1-2H3,(H2,26,27,28,29)
InChIKeyINIPICXBQSMRQV-UHFFFAOYSA-N
XLogP5.96
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
4-N-(3,4-difluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153925
4-N-(3,4-dimethylphenyl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546336
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
4-N-(4-methyl-2-pyridinyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545280
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746
6-N-(4-bromophenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22546240
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153095
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
4-N-(3,4-dimethylphenyl)-6-(2,2-diphenylhydrazinyl)pyrimidine-4,5-diamine
CID 22546221
4-N-(3,4-dimethylphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546235
4-N-(3,4-dimethylphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544240

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (CID 22546325) is 4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is Cc1ccc(Nc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2N)cc1C.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is INIPICXBQSMRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-16-8-9-19(14-17(16)2)29-24-22(25)23(26-15-27-24)28-18-10-12-21(13-11-18)30-20-6-4-3-5-7-20/h3-15H,25H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 397.48 g/mol, XLogP of 5.96, 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-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22546325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).