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

C18H16BrN3O2 — CID 92688221

IUPACN-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2=N[C@H](c3ccc(Br)cc3)CC(=O)N2)cc1
InChIInChI=1S/C18H16BrN3O2/c1-11-2-4-13(5-3-11)17(24)22-18-20-15(10-16(23)21-18)12-6-8-14(19)9-7-12/h2-9,15H,10H2,1H3,(H2,20,21,22,23,24)/t15-/m0/s1
InChIKeyBZKHTBHHNHPBNK-HNNXBMFYSA-N
MW386.25 g/mol
LogP3.10
Rot. Bonds2

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

N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 92688221) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
PubChem CID92688221
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC NameN-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2=N[C@H](c3ccc(Br)cc3)CC(=O)N2)cc1
InChIInChI=1S/C18H16BrN3O2/c1-11-2-4-13(5-3-11)17(24)22-18-20-15(10-16(23)21-18)12-6-8-14(19)9-7-12/h2-9,15H,10H2,1H3,(H2,20,21,22,23,24)/t15-/m0/s1
InChIKeyBZKHTBHHNHPBNK-HNNXBMFYSA-N
XLogP3.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.10
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

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
4-butoxy-N-[(4S)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92705267
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
N-[(4S)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide
CID 92705354
4-ethyl-N-[4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 22426275
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-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]benzamide
CID 92655536
N-[4-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]pyridine-3-carboxamide
CID 20905453
N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 92688274

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide (CID 92688221) is N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2=N[C@H](c3ccc(Br)cc3)CC(=O)N2)cc1.
What is the InChIKey of N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is BZKHTBHHNHPBNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-11-2-4-13(5-3-11)17(24)22-18-20-15(10-16(23)21-18)12-6-8-14(19)9-7-12/h2-9,15H,10H2,1H3,(H2,20,21,22,23,24)/t15-/m0/s1.
What are the key properties of N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide?
N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 386.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(4-bromophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 92688221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).