2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C12H9BrN2O3 — CID 62021303

IUPAC2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C12H9BrN2O3/c13-8-3-1-7(2-4-8)5-10-14-6-9(12(17)18)11(16)15-10/h1-4,6H,5H2,(H,17,18)(H,14,15,16)
InChIKeyDKKKNVMSHMCXET-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.82
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 62021303) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID62021303
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C12H9BrN2O3/c13-8-3-1-7(2-4-8)5-10-14-6-9(12(17)18)11(16)15-10/h1-4,6H,5H2,(H,17,18)(H,14,15,16)
InChIKeyDKKKNVMSHMCXET-UHFFFAOYSA-N
XLogP1.82
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 62021303) is 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Cc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DKKKNVMSHMCXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c13-8-3-1-7(2-4-8)5-10-14-6-9(12(17)18)11(16)15-10/h1-4,6H,5H2,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 309.12 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62021303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).