3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C12H10N2O4 — CID 1471141

IUPAC3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H10N2O4/c15-10-6-9(11(16)17)13-12(18)14(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,18)(H,16,17)
InChIKeyFJAAYOFUHKCFAM-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.28
Rot. Bonds3

About 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 1471141) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID1471141
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=O)n(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H10N2O4/c15-10-6-9(11(16)17)13-12(18)14(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,18)(H,16,17)
InChIKeyFJAAYOFUHKCFAM-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 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 1471141) is 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1cc(=O)n(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is FJAAYOFUHKCFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-10-6-9(11(16)17)13-12(18)14(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,18)(H,16,17).
What are the key properties of 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
3-benzyl-2,4-dioxo-1H-pyrimidine-6-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 3-benzyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 1471141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).