3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal

C16H18N2O3 — CID 178111712

IUPAC3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal
SMILESCC(C=O)Cc1cn(Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H18N2O3/c1-12(11-19)8-14-10-18(16(21)17(2)15(14)20)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
InChIKeyZEFJEGFZHWNORL-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.97
Rot. Bonds5

About 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal

3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal (PubChem CID 178111712) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal.

Molecular Properties

Compound Name3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal
PubChem CID178111712
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal
SMILESCC(C=O)Cc1cn(Cc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H18N2O3/c1-12(11-19)8-14-10-18(16(21)17(2)15(14)20)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
InChIKeyZEFJEGFZHWNORL-UHFFFAOYSA-N
XLogP0.97
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-5-methyl-1H-pyrimidine-2,4-dione
CID 237953
1,3-Dibenzylpyrimidine-2,4-dione
CID 698951
1-Benzyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 13114197
1-(4-Dibenzylamino-but-2-enyl)-5-methyl-1H-pyrimidine-2,4-dione
CID 44333390
3-benzyl-1-[(E)-cinnamyl]pyrimidine-2,4-dione
CID 71525096
6-[4-[(5-Methyl-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]hexanamide
CID 11645614
4-[4-[(5-Methyl-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]butanamide
CID 11709226
1-Benzyl-3-hydroxy-5-methyl-pyrimidine-2,4-dione
CID 52936425
1-(4-Benzylamino-but-2-enyl)-5-methyl-1H-pyrimidine-2,4-dione
CID 9971180
5-[4-[(5-Methyl-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]pentanamide
CID 24764256
3-[(3,5-Dimethylphenyl)methyl]-1-(ethoxymethyl)pyrimidine-2,4-dione
CID 11616234
1-Allyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione
CID 11708812

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal?
The IUPAC name of 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal (CID 178111712) is 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal.
What is the SMILES notation for 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal?
The canonical SMILES for 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal is CC(C=O)Cc1cn(Cc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal?
The InChIKey is ZEFJEGFZHWNORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(11-19)8-14-10-18(16(21)17(2)15(14)20)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal?
3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal has a molecular weight of 286.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-methylpropanal is sourced from PubChem (CID 178111712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).