benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

C12H10N2O4 — CID 12848800

IUPACbenzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H10N2O4/c15-10-9(6-13-12(17)14-10)11(16)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15,17)
InChIKeyDGFRMIJXAFECBI-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.42
Rot. Bonds3

About benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 12848800) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID12848800
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namebenzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H10N2O4/c15-10-9(6-13-12(17)14-10)11(16)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15,17)
InChIKeyDGFRMIJXAFECBI-UHFFFAOYSA-N
XLogP0.42
TPSA92.02 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 ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 141245679
benzyl 5,6-dihydro-1H-indole-3-carboxylate
CID 143927565
benzyl 2-fluoro-1H-pyrrole-3-carboxylate
CID 132545837
dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6724069
benzyl benzoate
CID 2345
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
CID 28773270
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
(2,4-dioxo-1H-pyrimidin-5-yl) benzoate
CID 154115607
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546

Frequently Asked Questions

What is the IUPAC name of benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 12848800) is benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(OCc1ccccc1)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is DGFRMIJXAFECBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-10-9(6-13-12(17)14-10)11(16)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15,17).
What are the key properties of benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12848800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).