4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid

C14H11BrN2O3 — CID 116851857

IUPAC4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c(=O)nc1-c1cccc(Br)c1
InChIInChI=1S/C14H11BrN2O3/c15-9-3-1-2-8(6-9)12-11(13(18)19)7-17(10-4-5-10)14(20)16-12/h1-3,6-7,10H,4-5H2,(H,18,19)
InChIKeyDMCUJJTXGRUIAH-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.71
Rot. Bonds3

About 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid

4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid (PubChem CID 116851857) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid
PubChem CID116851857
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c(=O)nc1-c1cccc(Br)c1
InChIInChI=1S/C14H11BrN2O3/c15-9-3-1-2-8(6-9)12-11(13(18)19)7-17(10-4-5-10)14(20)16-12/h1-3,6-7,10H,4-5H2,(H,18,19)
InChIKeyDMCUJJTXGRUIAH-UHFFFAOYSA-N
XLogP2.71
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-bromophenyl)-1-cyclopropylpyrrole-2-carboxylic acid
CID 43671824
5,6-bis(3-bromophenyl)pyrazine-2,3-dicarboxylic acid
CID 132588495
6-(3-bromophenyl)-2-methylpyridine-3-carboxylic acid
CID 7131628
3-(3-chlorophenyl)-1-cyclohexylpyrazole-4-carboxylic acid
CID 61273228
7-bromo-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 150857074
4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile
CID 116851963
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
2-amino-4-(3-bromophenyl)-1H-imidazole-5-carboxylic acid
CID 82489405
4-(3-bromophenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82307284
6-(3-bromophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 90478004
2-(3-bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid
CID 997473
6-(3-bromophenyl)pyridine-2-carboxylic acid
CID 82378732

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid (CID 116851857) is 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid is O=C(O)c1cn(C2CC2)c(=O)nc1-c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid?
The InChIKey is DMCUJJTXGRUIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-9-3-1-2-8(6-9)12-11(13(18)19)7-17(10-4-5-10)14(20)16-12/h1-3,6-7,10H,4-5H2,(H,18,19).
What are the key properties of 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid?
4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 116851857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).