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

C20H20ClN3O3 — CID 92688273

IUPACN-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC1=N[C@@H](c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C20H20ClN3O3/c21-16-10-5-4-9-15(16)17-13-19(26)24-20(22-17)23-18(25)11-6-12-27-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H2,22,23,24,25,26)/t17-/m1/s1
InChIKeyDUJHYSTUKUMBDN-QGZVFWFLSA-N
MW385.85 g/mol
LogP3.23
Rot. Bonds6

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

N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide (PubChem CID 92688273) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide
PubChem CID92688273
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC NameN-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC1=N[C@@H](c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C20H20ClN3O3/c21-16-10-5-4-9-15(16)17-13-19(26)24-20(22-17)23-18(25)11-6-12-27-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H2,22,23,24,25,26)/t17-/m1/s1
InChIKeyDUJHYSTUKUMBDN-QGZVFWFLSA-N
XLogP3.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide (CID 92688273) is N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NC1=N[C@@H](c2ccccc2Cl)CC(=O)N1.
What is the InChIKey of N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide?
The InChIKey is DUJHYSTUKUMBDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-16-10-5-4-9-15(16)17-13-19(26)24-20(22-17)23-18(25)11-6-12-27-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H2,22,23,24,25,26)/t17-/m1/s1.
What are the key properties of N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide?
N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide has a molecular weight of 385.85 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 92688273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).