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

C21H22N4O — CID 112928284

IUPAC1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(C)cc(Nc3cc(C)cc(C)c3)n2)cc1
InChIInChI=1S/C21H22N4O/c1-13-9-14(2)11-19(10-13)23-20-12-15(3)22-21(25-20)24-18-7-5-17(6-8-18)16(4)26/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyRTEJPBHOPRADQX-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.09
Rot. Bonds5

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

1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112928284) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112928284
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(C)cc(Nc3cc(C)cc(C)c3)n2)cc1
InChIInChI=1S/C21H22N4O/c1-13-9-14(2)11-19(10-13)23-20-12-15(3)22-21(25-20)24-18-7-5-17(6-8-18)16(4)26/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyRTEJPBHOPRADQX-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-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931474
N-(4-acetylphenyl)-2-(3,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109335926
1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112930619
1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112916574
1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112908794
1-[4-[[4-(cyclopentylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112909732
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
2-(4-acetylanilino)-6-methylpyrimidine-4-carboxylic acid
CID 71689152
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (CID 112928284) is 1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(C)cc(Nc3cc(C)cc(C)c3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is RTEJPBHOPRADQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-13-9-14(2)11-19(10-13)23-20-12-15(3)22-21(25-20)24-18-7-5-17(6-8-18)16(4)26/h5-12H,1-4H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-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-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112928284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).