1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid

C12H10N2O4 — CID 79014884

IUPAC1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C12H10N2O4/c15-10-9(11(16)17)7-14(12(18)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H,13,15,18)
InChIKeyJCPCZHMZFAWOBX-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.28
Rot. Bonds3

About 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid

1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79014884) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79014884
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C12H10N2O4/c15-10-9(11(16)17)7-14(12(18)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H,13,15,18)
InChIKeyJCPCZHMZFAWOBX-UHFFFAOYSA-N
XLogP0.28
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid (CID 79014884) is 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid is O=C(O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is JCPCZHMZFAWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-10-9(11(16)17)7-14(12(18)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H,13,15,18).
What are the key properties of 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid?
1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79014884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).