4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide

C22H25N3O3 — CID 92705267

IUPAC4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC2=N[C@H](c3ccc(C)cc3)CC(=O)N2)cc1
InChIInChI=1S/C22H25N3O3/c1-3-4-13-28-18-11-9-17(10-12-18)21(27)25-22-23-19(14-20(26)24-22)16-7-5-15(2)6-8-16/h5-12,19H,3-4,13-14H2,1-2H3,(H2,23,24,25,26,27)/t19-/m0/s1
InChIKeyPMUZFRGZURDXQB-IBGZPJMESA-N
MW379.46 g/mol
LogP3.52
Rot. Bonds6

About 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide

4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide (PubChem CID 92705267) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
PubChem CID92705267
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC2=N[C@H](c3ccc(C)cc3)CC(=O)N2)cc1
InChIInChI=1S/C22H25N3O3/c1-3-4-13-28-18-11-9-17(10-12-18)21(27)25-22-23-19(14-20(26)24-22)16-7-5-15(2)6-8-16/h5-12,19H,3-4,13-14H2,1-2H3,(H2,23,24,25,26,27)/t19-/m0/s1
InChIKeyPMUZFRGZURDXQB-IBGZPJMESA-N
XLogP3.52
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.52
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 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide (CID 92705267) is 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide is CCCCOc1ccc(C(=O)NC2=N[C@H](c3ccc(C)cc3)CC(=O)N2)cc1.
What is the InChIKey of 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The InChIKey is PMUZFRGZURDXQB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-4-13-28-18-11-9-17(10-12-18)21(27)25-22-23-19(14-20(26)24-22)16-7-5-15(2)6-8-16/h5-12,19H,3-4,13-14H2,1-2H3,(H2,23,24,25,26,27)/t19-/m0/s1.
What are the key properties of 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide has a molecular weight of 379.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide is sourced from PubChem (CID 92705267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).