4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde

C21H20N2O3 — CID 50908197

IUPAC4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde
SMILESCC(C)[C@H]1NC(=O)C(c2ccc(C=O)cc2)=CN1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-14(2)19-22-20(25)18(16-10-8-15(13-24)9-11-16)12-23(19)21(26)17-6-4-3-5-7-17/h3-14,19H,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyZUBSDURYFVVHFX-IBGZPJMESA-N
MW348.40 g/mol
LogP3.09
Rot. Bonds4

About 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde

4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde (PubChem CID 50908197) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde
PubChem CID50908197
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde
SMILESCC(C)[C@H]1NC(=O)C(c2ccc(C=O)cc2)=CN1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-14(2)19-22-20(25)18(16-10-8-15(13-24)9-11-16)12-23(19)21(26)17-6-4-3-5-7-17/h3-14,19H,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyZUBSDURYFVVHFX-IBGZPJMESA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

AR-M1000390
CID 9841259
4-methyl-N-(2-phenylethyl)benzamide
CID 723105
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-formylbenzamide hydrochloride
CID 14783873
1-Benzyl-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]urea
CID 16023510
N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-4-(1-phenylethyl)benzamide
CID 89581602
1-Benzyl-5-isopropyl-6-(3,5-dimethylbenzoyl)-2,4-pyrimidinedione
CID 5280007
1-Benzyl-5-ethyl-6-(3,5-dimethylbenzoyl)-2,4-pyrimidine-dione
CID 5280008
4-isopropyl-N-(3-phenylpropyl)benzamide
CID 2169905
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-acetylbenzamide hydrochloride
CID 14096776
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methylbenzamide
CID 14783864
N-(4-Propylaminobutyl)-4-biphenylcarboxamide
CID 25139331
N-(4-Dipropylaminobutyl)-4-biphenylcarboxamide
CID 25139332

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde?
The IUPAC name of 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde (CID 50908197) is 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde?
The canonical SMILES for 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde is CC(C)[C@H]1NC(=O)C(c2ccc(C=O)cc2)=CN1C(=O)c1ccccc1.
What is the InChIKey of 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde?
The InChIKey is ZUBSDURYFVVHFX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14(2)19-22-20(25)18(16-10-8-15(13-24)9-11-16)12-23(19)21(26)17-6-4-3-5-7-17/h3-14,19H,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde?
4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde has a molecular weight of 348.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-benzoyl-6-oxo-2-propan-2-yl-1,2-dihydropyrimidin-5-yl]benzaldehyde is sourced from PubChem (CID 50908197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).