5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid

C13H10BrN3O4 — CID 167740348

IUPAC5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ncc(Br)c(C(=O)O)n1)OCc1ccccc1
InChIInChI=1S/C13H10BrN3O4/c14-9-6-15-12(16-10(9)11(18)19)17-13(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)(H,15,16,17,20)
InChIKeyJMXGDDZQJBDBEF-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.69
Rot. Bonds4

About 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid

5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid (PubChem CID 167740348) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid
PubChem CID167740348
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ncc(Br)c(C(=O)O)n1)OCc1ccccc1
InChIInChI=1S/C13H10BrN3O4/c14-9-6-15-12(16-10(9)11(18)19)17-13(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)(H,15,16,17,20)
InChIKeyJMXGDDZQJBDBEF-UHFFFAOYSA-N
XLogP2.69
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid
CID 167738211
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride
CID 135370586
benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 71265851
benzyl N-(5-bromo-3-chloro-2-pyridinyl)carbamate
CID 91757699
benzyl N-(5-bromo-2-chloro-3-pyridinyl)carbamate
CID 130581136
6-(phenylmethoxycarbonylamino)pyridine-2-carboxylic acid
CID 63643408
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 167730398
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
benzyl N-(6-chloro-7H-purin-2-yl)carbamate
CID 130581137

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid (CID 167740348) is 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid is O=C(Nc1ncc(Br)c(C(=O)O)n1)OCc1ccccc1.
What is the InChIKey of 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid?
The InChIKey is JMXGDDZQJBDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-9-6-15-12(16-10(9)11(18)19)17-13(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)(H,15,16,17,20).
What are the key properties of 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid?
5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid has a molecular weight of 352.14 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167740348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).