N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide

C20H21N3O3 — CID 92705354

IUPACN-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
SMILESCCOc1ccccc1[C@@H]1CC(=O)NC(NC(=O)c2ccc(C)cc2)=N1
InChIInChI=1S/C20H21N3O3/c1-3-26-17-7-5-4-6-15(17)16-12-18(24)22-20(21-16)23-19(25)14-10-8-13(2)9-11-14/h4-11,16H,3,12H2,1-2H3,(H2,21,22,23,24,25)/t16-/m0/s1
InChIKeyMSJBYCMUDTXKME-INIZCTEOSA-N
MW351.41 g/mol
LogP2.74
Rot. Bonds4

About N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide

N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 92705354) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
PubChem CID92705354
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
SMILESCCOc1ccccc1[C@@H]1CC(=O)NC(NC(=O)c2ccc(C)cc2)=N1
InChIInChI=1S/C20H21N3O3/c1-3-26-17-7-5-4-6-15(17)16-12-18(24)22-20(21-16)23-19(25)14-10-8-13(2)9-11-14/h4-11,16H,3,12H2,1-2H3,(H2,21,22,23,24,25)/t16-/m0/s1
InChIKeyMSJBYCMUDTXKME-INIZCTEOSA-N
XLogP2.74
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]pyridine-3-carboxamide
CID 92705373
N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92705396
N-[4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 20905457
4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92705267
4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426270
N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 92688274
3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92705406
N-[4-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]pyridine-3-carboxamide
CID 20905453
3-chloro-N-[(4R)-4-(2,3-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655561
4-ethyl-N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426275
N-(2-ethoxypyrimidin-5-yl)-4-methylbenzamide
CID 122301767
N-[4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
CID 20905361

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide (CID 92705354) is N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide is CCOc1ccccc1[C@@H]1CC(=O)NC(NC(=O)c2ccc(C)cc2)=N1.
What is the InChIKey of N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is MSJBYCMUDTXKME-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-26-17-7-5-4-6-15(17)16-12-18(24)22-20(21-16)23-19(25)14-10-8-13(2)9-11-14/h4-11,16H,3,12H2,1-2H3,(H2,21,22,23,24,25)/t16-/m0/s1.
What are the key properties of N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 351.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 92705354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).