N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide

C21H23N3O4 — CID 92705396

IUPACN-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
SMILESCCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(C)cc3)=N2)cc1OC
InChIInChI=1S/C21H23N3O4/c1-4-28-17-10-9-15(11-18(17)27-3)16-12-19(25)23-21(22-16)24-20(26)14-7-5-13(2)6-8-14/h5-11,16H,4,12H2,1-3H3,(H2,22,23,24,25,26)/t16-/m0/s1
InChIKeyJUSXBAFCVUFFJC-INIZCTEOSA-N
MW381.43 g/mol
LogP2.75
Rot. Bonds5

About N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide

N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 92705396) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
PubChem CID92705396
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
SMILESCCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(C)cc3)=N2)cc1OC
InChIInChI=1S/C21H23N3O4/c1-4-28-17-10-9-15(11-18(17)27-3)16-12-19(25)23-21(22-16)24-20(26)14-7-5-13(2)6-8-14/h5-11,16H,4,12H2,1-3H3,(H2,22,23,24,25,26)/t16-/m0/s1
InChIKeyJUSXBAFCVUFFJC-INIZCTEOSA-N
XLogP2.75
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 20905457
3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92705406
4-chloro-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426309
N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92688221
4-ethyl-N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426275
N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 92688274
N-[4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-methylbenzamide
CID 20905362
N-[4-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]pyridine-3-carboxamide
CID 20905453
N-[(4R)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]pyridine-3-carboxamide
CID 92705373
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
4-ethoxy-N-(2-ethoxy-4-methylphenyl)-3-methoxybenzamide
CID 87027059
3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655536

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide (CID 92705396) is N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide is CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(C)cc3)=N2)cc1OC.
What is the InChIKey of N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is JUSXBAFCVUFFJC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-28-17-10-9-15(11-18(17)27-3)16-12-19(25)23-21(22-16)24-20(26)14-7-5-13(2)6-8-14/h5-11,16H,4,12H2,1-3H3,(H2,22,23,24,25,26)/t16-/m0/s1.
What are the key properties of N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 381.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 92705396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).