5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one

C21H27N3O3 — CID 97137870

IUPAC5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
SMILESCOCCC[C@H]1CCCN(C(=O)c2cnc(-c3ccc(C)cc3)[nH]c2=O)C1
InChIInChI=1S/C21H27N3O3/c1-15-7-9-17(10-8-15)19-22-13-18(20(25)23-19)21(26)24-11-3-5-16(14-24)6-4-12-27-2/h7-10,13,16H,3-6,11-12,14H2,1-2H3,(H,22,23,25)/t16-/m1/s1
InChIKeyOLFWCAVMAOGFDX-MRXNPFEDSA-N
MW369.47 g/mol
LogP3.02
Rot. Bonds6

About 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one

5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one (PubChem CID 97137870) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
PubChem CID97137870
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
SMILESCOCCC[C@H]1CCCN(C(=O)c2cnc(-c3ccc(C)cc3)[nH]c2=O)C1
InChIInChI=1S/C21H27N3O3/c1-15-7-9-17(10-8-15)19-22-13-18(20(25)23-19)21(26)24-11-3-5-16(14-24)6-4-12-27-2/h7-10,13,16H,3-6,11-12,14H2,1-2H3,(H,22,23,25)/t16-/m1/s1
InChIKeyOLFWCAVMAOGFDX-MRXNPFEDSA-N
XLogP3.02
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 97152529
2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97141903
[2-(4-fluorophenyl)phenyl]-[3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70713781
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-fluoro-2-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 96572024
5-(2-azaspiro[4.4]nonane-2-carbonyl)-2-(4-methylphenyl)-1H-pyrimidin-6-one
CID 70768057
5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95867474
(2-methoxy-6-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97117578
2-methyl-5-[3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56878773
5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95476499
(6-chloro-2-methylquinolin-4-yl)-[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97138571
(2-chloro-5-pyrazol-1-ylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97134012

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one (CID 97137870) is 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one is COCCC[C@H]1CCCN(C(=O)c2cnc(-c3ccc(C)cc3)[nH]c2=O)C1.
What is the InChIKey of 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one?
The InChIKey is OLFWCAVMAOGFDX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-7-9-17(10-8-15)19-22-13-18(20(25)23-19)21(26)24-11-3-5-16(14-24)6-4-12-27-2/h7-10,13,16H,3-6,11-12,14H2,1-2H3,(H,22,23,25)/t16-/m1/s1.
What are the key properties of 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one?
5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one has a molecular weight of 369.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 97137870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).