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

C19H18FN3O2 — CID 92705278

IUPACN-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
SMILESCCc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(F)c3)=N2)cc1
InChIInChI=1S/C19H18FN3O2/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
InChIKeyLGSRNANYOLIQEQ-INIZCTEOSA-N
MW339.37 g/mol
LogP2.74
Rot. Bonds3

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

N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide (PubChem CID 92705278) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
PubChem CID92705278
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC NameN-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
SMILESCCc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(F)c3)=N2)cc1
InChIInChI=1S/C19H18FN3O2/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
InChIKeyLGSRNANYOLIQEQ-INIZCTEOSA-N
XLogP2.74
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.74
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-[4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide
CID 20905361
N-[4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-methylbenzamide
CID 20905362
3-chloro-N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655536
4-ethyl-N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426275
N-[4-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]pyridine-3-carboxamide
CID 20905453
3-chloro-N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92705406
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
4-chloro-N-[4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426309
N'-(4-ethylbenzoyl)-3-fluorobenzohydrazide
CID 7759216
N-[(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92705396
3-chloro-N-[(4R)-4-(2,3-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655561

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide (CID 92705278) is N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide is CCc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(F)c3)=N2)cc1.
What is the InChIKey of N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide?
The InChIKey is LGSRNANYOLIQEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18FN3O2/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 N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide?
N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide has a molecular weight of 339.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(4-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 92705278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).