1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone

C21H22N4O — CID 112903028

IUPAC1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCCc1cccc(C)c1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C21H22N4O/c1-4-16-7-5-6-14(2)20(16)24-19-12-13-22-21(25-19)23-18-10-8-17(9-11-18)15(3)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeySMMDUZLVTQNCDB-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.04
Rot. Bonds6

About 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone

1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112903028) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112903028
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCCc1cccc(C)c1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C21H22N4O/c1-4-16-7-5-6-14(2)20(16)24-19-12-13-22-21(25-19)23-18-10-8-17(9-11-18)15(3)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeySMMDUZLVTQNCDB-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-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903235
1-[4-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865488
2-(4-acetylanilino)-N-(2,6-diethylphenyl)pyrimidine-4-carboxamide
CID 109316275
4-N-(2,6-diethylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112901770
4-N-(2-ethyl-6-methylphenyl)-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903019
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
CID 112903040
2-(4-acetylanilino)-N-(2-ethyl-6-methylphenyl)pyridine-4-carboxamide
CID 109177005
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
2-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109315987
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
CID 94672761
N-(4-acetylphenyl)-2-(2,6-diethylanilino)pyrimidine-4-carboxamide
CID 109316255

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112903028) is 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone is CCc1cccc(C)c1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is SMMDUZLVTQNCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-4-16-7-5-6-14(2)20(16)24-19-12-13-22-21(25-19)23-18-10-8-17(9-11-18)15(3)26/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-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-[4-[[4-(2-ethyl-6-methylanilino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112903028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).