1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone

C21H22N4O — CID 112877552

IUPAC1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCc1ccccc1Nc1cc(Nc2cccc(C(C)=O)c2)nc(C)n1
InChIInChI=1S/C21H22N4O/c1-4-16-8-5-6-11-19(16)25-21-13-20(22-15(3)23-21)24-18-10-7-9-17(12-18)14(2)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyJBWAPBMCRIRPAA-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.04
Rot. Bonds6

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

1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112877552) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112877552
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCCc1ccccc1Nc1cc(Nc2cccc(C(C)=O)c2)nc(C)n1
InChIInChI=1S/C21H22N4O/c1-4-16-8-5-6-11-19(16)25-21-13-20(22-15(3)23-21)24-18-10-7-9-17(12-18)14(2)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyJBWAPBMCRIRPAA-UHFFFAOYSA-N
XLogP5.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877826
1-[3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112868357
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112929138
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877571
6-(3-acetylanilino)-N-ethyl-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 112849535
N-(3-acetylphenyl)-5-(2-ethylanilino)pyridine-3-carboxamide
CID 109243411
N-(3-acetylphenyl)-2-(2-ethylanilino)pyrimidine-4-carboxamide
CID 109315553
N-[3-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878289
4-(3-acetylanilino)-N-(2-ethylphenyl)pyridine-2-carboxamide
CID 109220139
1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865643
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone (CID 112877552) is 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is CCc1ccccc1Nc1cc(Nc2cccc(C(C)=O)c2)nc(C)n1.
What is the InChIKey of 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is JBWAPBMCRIRPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-4-16-8-5-6-11-19(16)25-21-13-20(22-15(3)23-21)24-18-10-7-9-17(12-18)14(2)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112877552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).