1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone

C21H22N4O — CID 112932746

IUPAC1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(NC(C)C)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O/c1-14(2)22-20-13-19(17-7-5-4-6-8-17)24-21(25-20)23-18-11-9-16(10-12-18)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyLCALIUSQJPVUBX-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone

1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112932746) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112932746
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(NC(C)C)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O/c1-14(2)22-20-13-19(17-7-5-4-6-8-17)24-21(25-20)23-18-11-9-16(10-12-18)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyLCALIUSQJPVUBX-UHFFFAOYSA-N
XLogP4.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932761
4-N-(4-methylphenyl)-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932857
2-N-(2-methylphenyl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932714
N-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112934396
N-[4-[[2-(butan-2-ylamino)-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112934051
N-[4-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 124748906
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475
methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362290
1-[4-[[4-(3-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112938033
1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride
CID 11517478
4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine
CID 112933968
4-N-(2-methylpropyl)-2-N,6-diphenylpyrimidine-2,4-diamine
CID 112933760

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112932746) is 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(NC(C)C)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is LCALIUSQJPVUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14(2)22-20-13-19(17-7-5-4-6-8-17)24-21(25-20)23-18-11-9-16(10-12-18)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112932746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).