2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one

C21H26N4O2 — CID 97141903

IUPAC2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCc1ccc(-c2ncc(C(=O)N3CC(N4CCCC[C@@H]4C)C3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H26N4O2/c1-14-6-8-16(9-7-14)19-22-11-18(20(26)23-19)21(27)24-12-17(13-24)25-10-4-3-5-15(25)2/h6-9,11,15,17H,3-5,10,12-13H2,1-2H3,(H,22,23,26)/t15-/m0/s1
InChIKeyRDOQAISUPBPECS-HNNXBMFYSA-N
MW366.47 g/mol
LogP2.44
Rot. Bonds3

About 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one

2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 97141903) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID97141903
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCc1ccc(-c2ncc(C(=O)N3CC(N4CCCC[C@@H]4C)C3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H26N4O2/c1-14-6-8-16(9-7-14)19-22-11-18(20(26)23-19)21(27)24-12-17(13-24)25-10-4-3-5-15(25)2/h6-9,11,15,17H,3-5,10,12-13H2,1-2H3,(H,22,23,26)/t15-/m0/s1
InChIKeyRDOQAISUPBPECS-HNNXBMFYSA-N
XLogP2.44
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 97155188
5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
CID 70724691
5-(2-azaspiro[4.4]nonane-2-carbonyl)-2-(4-methylphenyl)-1H-pyrimidin-6-one
CID 70768057
5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
CID 97137870
2-phenyl-5-(piperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 92648674
5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 162632260
(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 77087976
[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone
CID 126435260
5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
CID 70738062
5-(4-methylpiperazine-1-carbonyl)-2-phenyl-1H-pyrimidin-6-one
CID 92648681
2-(4-methylphenyl)-6-oxo-N-[(3S)-piperidin-3-yl]-1H-pyrimidine-5-carboxamide
CID 72898424
6-[4-[3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]phenyl]pyridine-2-carbonitrile
CID 126452632

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one (CID 97141903) is 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one is Cc1ccc(-c2ncc(C(=O)N3CC(N4CCCC[C@@H]4C)C3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is RDOQAISUPBPECS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14-6-8-16(9-7-14)19-22-11-18(20(26)23-19)21(27)24-12-17(13-24)25-10-4-3-5-15(25)2/h6-9,11,15,17H,3-5,10,12-13H2,1-2H3,(H,22,23,26)/t15-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one?
2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 366.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 97141903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).