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

C20H20ClN3O4 — CID 92705406

IUPAC3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
SMILESCCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(Cl)c3)=N2)cc1OC
InChIInChI=1S/C20H20ClN3O4/c1-3-28-16-8-7-12(10-17(16)27-2)15-11-18(25)23-20(22-15)24-19(26)13-5-4-6-14(21)9-13/h4-10,15H,3,11H2,1-2H3,(H2,22,23,24,25,26)/t15-/m0/s1
InChIKeyNQIBTDLXDOKRNM-HNNXBMFYSA-N
MW401.85 g/mol
LogP3.09
Rot. Bonds5

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

3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide (PubChem CID 92705406) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
PubChem CID92705406
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
SMILESCCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(Cl)c3)=N2)cc1OC
InChIInChI=1S/C20H20ClN3O4/c1-3-28-16-8-7-12(10-17(16)27-2)15-11-18(25)23-20(22-15)24-19(26)13-5-4-6-14(21)9-13/h4-10,15H,3,11H2,1-2H3,(H2,22,23,24,25,26)/t15-/m0/s1
InChIKeyNQIBTDLXDOKRNM-HNNXBMFYSA-N
XLogP3.09
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.09
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
N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92705396
3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655536
3-chloro-N-[(4R)-4-(2,3-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655561
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-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
CID 20905361
N-[4-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]pyridine-3-carboxamide
CID 20905453
N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92705354
N-[(4R)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]pyridine-3-carboxamide
CID 92705373
N-[4-(2,5-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-(dimethylamino)benzamide
CID 20905488
4-ethyl-N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426275

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide (CID 92705406) is 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide is CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(Cl)c3)=N2)cc1OC.
What is the InChIKey of 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The InChIKey is NQIBTDLXDOKRNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-3-28-16-8-7-12(10-17(16)27-2)15-11-18(25)23-20(22-15)24-19(26)13-5-4-6-14(21)9-13/h4-10,15H,3,11H2,1-2H3,(H2,22,23,24,25,26)/t15-/m0/s1.
What are the key properties of 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide has a molecular weight of 401.85 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide is sourced from PubChem (CID 92705406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).