4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one

C22H28N4O2 — CID 136673804

IUPAC4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one
SMILESCc1cccc(N2C[C@H](c3cc(=O)[nH]c(N4CCC[C@H](C)C4)n3)CC2=O)c1C
InChIInChI=1S/C22H28N4O2/c1-14-6-5-9-25(12-14)22-23-18(11-20(27)24-22)17-10-21(28)26(13-17)19-8-4-7-15(2)16(19)3/h4,7-8,11,14,17H,5-6,9-10,12-13H2,1-3H3,(H,23,24,27)/t14-,17+/m0/s1
InChIKeyIXXSWFWJYPTZNN-WMLDXEAASA-N
MW380.49 g/mol
LogP3.14
Rot. Bonds3

About 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one

4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136673804) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136673804
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one
SMILESCc1cccc(N2C[C@H](c3cc(=O)[nH]c(N4CCC[C@H](C)C4)n3)CC2=O)c1C
InChIInChI=1S/C22H28N4O2/c1-14-6-5-9-25(12-14)22-23-18(11-20(27)24-22)17-10-21(28)26(13-17)19-8-4-7-15(2)16(19)3/h4,7-8,11,14,17H,5-6,9-10,12-13H2,1-3H3,(H,23,24,27)/t14-,17+/m0/s1
InChIKeyIXXSWFWJYPTZNN-WMLDXEAASA-N
XLogP3.14
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one
CID 136763251
4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one
CID 136763258
2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136671333
2-(azepan-1-yl)-4-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881815
2-(azepan-1-yl)-4-(1-benzyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881801
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
2-methyl-3-(3-methylpiperidin-1-yl)aniline
CID 63076229
6-amino-2-(3-methylpiperidin-1-yl)-3H-quinazolin-4-one
CID 136808516
(4R)-1-(2,3-dimethylphenyl)-4-[(2R)-2-methylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 37033772
2-[(3S)-3-methylpiperidin-1-yl]-1H-benzimidazole
CID 94217972
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109310408

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one (CID 136673804) is 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one is Cc1cccc(N2C[C@H](c3cc(=O)[nH]c(N4CCC[C@H](C)C4)n3)CC2=O)c1C.
What is the InChIKey of 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is IXXSWFWJYPTZNN-WMLDXEAASA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14-6-5-9-25(12-14)22-23-18(11-20(27)24-22)17-10-21(28)26(13-17)19-8-4-7-15(2)16(19)3/h4,7-8,11,14,17H,5-6,9-10,12-13H2,1-3H3,(H,23,24,27)/t14-,17+/m0/s1.
What are the key properties of 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one?
4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 380.49 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[(3S)-3-methylpiperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136673804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).