N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide

C21H23N3O4 — CID 20905415

IUPACN-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide
SMILESCOc1ccc(C2CC(=O)NC(NC(=O)CCCOc3ccccc3)=N2)cc1
InChIInChI=1S/C21H23N3O4/c1-27-16-11-9-15(10-12-16)18-14-20(26)24-21(22-18)23-19(25)8-5-13-28-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H2,22,23,24,25,26)
InChIKeyXJKJLUNKMNRKOV-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.59
Rot. Bonds7

About N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide

N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide (PubChem CID 20905415) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide
PubChem CID20905415
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide
SMILESCOc1ccc(C2CC(=O)NC(NC(=O)CCCOc3ccccc3)=N2)cc1
InChIInChI=1S/C21H23N3O4/c1-27-16-11-9-15(10-12-16)18-14-20(26)24-21(22-18)23-19(25)8-5-13-28-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H2,22,23,24,25,26)
InChIKeyXJKJLUNKMNRKOV-UHFFFAOYSA-N
XLogP2.59
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_hydropyridone(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-Butoxy-benzoyl)-N''-(4-phenyl-butyl)-guanidine
CID 10316911
N-(4-Ethoxy-benzoyl)-N''-(4-phenyl-butyl)-guanidine
CID 22149294
2-Amino-3-cyclohexyl-5,5-bis(4-ethoxyphenyl)imidazol-4-one
CID 76332091
3-chloro-N-[4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide
CID 16020673
N-[4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyrimidin-2-yl]-4-methylbenzamide
CID 16020671
1-(2-Amino-4-(4-(benzyloxy)phenyl)-6-methyl-1,4-dihydropyrimidin-5-yl)ethanone (2c)
CID 122198601
N-[4-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyrimidin-2-yl]-3-methoxybenzamide
CID 15988387
2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carbonitrile
CID 44126947
methyl N-[5-(4-phenylmethoxyphenyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
CID 44371711
N-butan-2-yl-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 73350455
ethyl 2-amino-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 90682089
ethyl 2-acetamido-4-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 90682103

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide (CID 20905415) is N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide is COc1ccc(C2CC(=O)NC(NC(=O)CCCOc3ccccc3)=N2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide?
The InChIKey is XJKJLUNKMNRKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-16-11-9-15(10-12-16)18-14-20(26)24-21(22-18)23-19(25)8-5-13-28-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H2,22,23,24,25,26).
What are the key properties of N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide?
N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide has a molecular weight of 381.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 20905415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).