3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal

C15H16N2O3 — CID 10540108

IUPAC3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal
SMILESCc1cn(Cc2ccccc2)c(=O)n(CCC=O)c1=O
InChIInChI=1S/C15H16N2O3/c1-12-10-16(11-13-6-3-2-4-7-13)15(20)17(14(12)19)8-5-9-18/h2-4,6-7,9-10H,5,8,11H2,1H3
InChIKeyYUCARTLLVREQKX-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.96
Rot. Bonds5

About 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal

3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal (PubChem CID 10540108) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal.

Molecular Properties

Compound Name3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal
PubChem CID10540108
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal
SMILESCc1cn(Cc2ccccc2)c(=O)n(CCC=O)c1=O
InChIInChI=1S/C15H16N2O3/c1-12-10-16(11-13-6-3-2-4-7-13)15(20)17(14(12)19)8-5-9-18/h2-4,6-7,9-10H,5,8,11H2,1H3
InChIKeyYUCARTLLVREQKX-UHFFFAOYSA-N
XLogP0.96
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.96
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-3-[(E)-3-pyrrolidin-1-ylprop-2-enyl]pyrimidine-2,4-dione
CID 10758439
3-benzyl-5-methyl-1-(2-phenoxyethyl)pyrimidine-2,4-dione
CID 5302093
1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 54554001
1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione
CID 10188830
5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione
CID 142750900
1-benzyl-4-hydroxy-3-methylimidazol-2-one
CID 54295474
2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 123599433
1-benzyl-3-methyl-5-(trifluoromethyl)pyridin-2-one
CID 90078397
1-benzyl-3-methylindole;ethane
CID 145343697
4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal
CID 10360602
1,3-dibenzyl-4-[(E)-3-hydroxyprop-1-enyl]imidazol-2-one
CID 11324666
5-(1-benzofuran-2-yl)-1,3-dibenzylpyrimidine-2,4-dione
CID 162413109

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal?
The IUPAC name of 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal (CID 10540108) is 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal.
What is the SMILES notation for 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal?
The canonical SMILES for 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal is Cc1cn(Cc2ccccc2)c(=O)n(CCC=O)c1=O.
What is the InChIKey of 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal?
The InChIKey is YUCARTLLVREQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-12-10-16(11-13-6-3-2-4-7-13)15(20)17(14(12)19)8-5-9-18/h2-4,6-7,9-10H,5,8,11H2,1H3.
What are the key properties of 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal?
3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal has a molecular weight of 272.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal is sourced from PubChem (CID 10540108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).