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

C19H18ClN3O2 — CID 92655536

IUPAC3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
SMILESCCc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(Cl)c3)=N2)cc1
InChIInChI=1S/C19H18ClN3O2/c1-2-12-6-8-13(9-7-12)16-11-17(24)22-19(21-16)23-18(25)14-4-3-5-15(20)10-14/h3-10,16H,2,11H2,1H3,(H2,21,22,23,24,25)/t16-/m0/s1
InChIKeyVHIRHPRUKVTXFK-INIZCTEOSA-N
MW355.83 g/mol
LogP3.25
Rot. Bonds3

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

3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide (PubChem CID 92655536) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
PubChem CID92655536
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
SMILESCCc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(Cl)c3)=N2)cc1
InChIInChI=1S/C19H18ClN3O2/c1-2-12-6-8-13(9-7-12)16-11-17(24)22-19(21-16)23-18(25)14-4-3-5-15(20)10-14/h3-10,16H,2,11H2,1H3,(H2,21,22,23,24,25)/t16-/m0/s1
InChIKeyVHIRHPRUKVTXFK-INIZCTEOSA-N
XLogP3.25
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
CID 92705278
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
3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92705406
3-chloro-N-[(4R)-4-(2,3-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655561
4-chloro-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426309
4-tert-butyl-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426270
N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92688221
N-(2-bromo-4-ethylphenyl)-3-chlorobenzamide
CID 53268205
3-chloro-N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125976
N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92705396
3-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973710

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide (CID 92655536) is 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide is CCc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(Cl)c3)=N2)cc1.
What is the InChIKey of 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
The InChIKey is VHIRHPRUKVTXFK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-2-12-6-8-13(9-7-12)16-11-17(24)22-19(21-16)23-18(25)14-4-3-5-15(20)10-14/h3-10,16H,2,11H2,1H3,(H2,21,22,23,24,25)/t16-/m0/s1.
What are the key properties of 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide?
3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide has a molecular weight of 355.83 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide is sourced from PubChem (CID 92655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).