2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one

C21H27N3O3 — CID 136665025

IUPAC2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc(C2CCCN(C(=O)CCCOCc3ccccc3)C2)cc(=O)[nH]1
InChIInChI=1S/C21H27N3O3/c1-16-22-19(13-20(25)23-16)18-9-5-11-24(14-18)21(26)10-6-12-27-15-17-7-3-2-4-8-17/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H,22,23,25)
InChIKeyYXJBDCZTPJBQAE-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.78
Rot. Bonds7

About 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one

2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136665025) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136665025
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc(C2CCCN(C(=O)CCCOCc3ccccc3)C2)cc(=O)[nH]1
InChIInChI=1S/C21H27N3O3/c1-16-22-19(13-20(25)23-16)18-9-5-11-24(14-18)21(26)10-6-12-27-15-17-7-3-2-4-8-17/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H,22,23,25)
InChIKeyYXJBDCZTPJBQAE-UHFFFAOYSA-N
XLogP2.78
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 90648778
4-[(3S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136722535
2-methyl-4-[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136804333
2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135858414
2-methyl-4-[(3S)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706677
2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706676
2-methyl-4-[1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136664782
4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136819876
4-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760277
2-methyl-4-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136822825
5,5-dimethyl-3-[2-[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 136916514
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 136665025) is 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one is Cc1nc(C2CCCN(C(=O)CCCOCc3ccccc3)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is YXJBDCZTPJBQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-22-19(13-20(25)23-16)18-9-5-11-24(14-18)21(26)10-6-12-27-15-17-7-3-2-4-8-17/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H,22,23,25).
What are the key properties of 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 369.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136665025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).