1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone

C21H22N4O — CID 112928333

IUPAC1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(C)nc(Nc3cc(C)cc(C)c3)n2)c1
InChIInChI=1S/C21H22N4O/c1-13-8-14(2)10-19(9-13)24-21-22-15(3)11-20(25-21)23-18-7-5-6-17(12-18)16(4)26/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyKZBGISZVWNFSGV-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.09
Rot. Bonds5

About 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112928333) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112928333
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(C)nc(Nc3cc(C)cc(C)c3)n2)c1
InChIInChI=1S/C21H22N4O/c1-13-8-14(2)10-19(9-13)24-21-22-15(3)11-20(25-21)23-18-7-5-6-17(12-18)16(4)26/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyKZBGISZVWNFSGV-UHFFFAOYSA-N
XLogP5.09
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112928284
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112924692
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112929138
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112929961
1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112931428
2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931390
1-[3-[[4-(cyclohexylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112910457

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112928333) is 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(C)nc(Nc3cc(C)cc(C)c3)n2)c1.
What is the InChIKey of 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is KZBGISZVWNFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-13-8-14(2)10-19(9-13)24-21-22-15(3)11-20(25-21)23-18-7-5-6-17(12-18)16(4)26/h5-12H,1-4H3,(H2,22,23,24,25).
What are the key properties of 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112928333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).