4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one

C28H32N6O3 — CID 122346600

IUPAC4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)C4CC(=O)N(c5ccc(C)cc5)C4)CC3)n2)cc1
InChIInChI=1S/C28H32N6O3/c1-19-4-8-23(9-5-19)34-18-21(17-26(34)35)27(36)32-12-14-33(15-13-32)28-29-20(2)16-25(31-28)30-22-6-10-24(37-3)11-7-22/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,29,30,31)
InChIKeyIAQLMEWKFPCQPM-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.55
Rot. Bonds6

About 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one

4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 122346600) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID122346600
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)C4CC(=O)N(c5ccc(C)cc5)C4)CC3)n2)cc1
InChIInChI=1S/C28H32N6O3/c1-19-4-8-23(9-5-19)34-18-21(17-26(34)35)27(36)32-12-14-33(15-13-32)28-29-20(2)16-25(31-28)30-22-6-10-24(37-3)11-7-22/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,29,30,31)
InChIKeyIAQLMEWKFPCQPM-UHFFFAOYSA-N
XLogP3.55
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one with MolForge

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Related Compounds

1-(4-methoxyphenyl)-4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122346363
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103
1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122343462
(4S)-1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9242636
1-(3,4-dimethylphenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122295600
(4S)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40822839
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
1-(4-chlorophenyl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122339739
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529
4-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 122333770
1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915082

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 122346600) is 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)C4CC(=O)N(c5ccc(C)cc5)C4)CC3)n2)cc1.
What is the InChIKey of 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is IAQLMEWKFPCQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19-4-8-23(9-5-19)34-18-21(17-26(34)35)27(36)32-12-14-33(15-13-32)28-29-20(2)16-25(31-28)30-22-6-10-24(37-3)11-7-22/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,29,30,31).
What are the key properties of 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 500.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 122346600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).