6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid

C14H10BrClFN3O3 — CID 173053858

IUPAC6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
SMILESCOc1c(Cl)ccc(-c2nc(N)c(C=CBr)c(C(=O)O)n2)c1F
InChIInChI=1S/C14H10BrClFN3O3/c1-23-11-8(16)3-2-6(9(11)17)13-19-10(14(21)22)7(4-5-15)12(18)20-13/h2-5H,1H3,(H,21,22)(H2,18,19,20)
InChIKeyJNFOXSJHLHUWPD-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.59
Rot. Bonds4

About 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid

6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid (PubChem CID 173053858) has the molecular formula C14H10BrClFN3O3 and a molecular weight of 402.61 g/mol. Its IUPAC name is 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
PubChem CID173053858
Molecular FormulaC14H10BrClFN3O3
Molecular Weight402.61 g/mol
Exact Mass400.96
IUPAC Name6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
SMILESCOc1c(Cl)ccc(-c2nc(N)c(C=CBr)c(C(=O)O)n2)c1F
InChIInChI=1S/C14H10BrClFN3O3/c1-23-11-8(16)3-2-6(9(11)17)13-19-10(14(21)22)7(4-5-15)12(18)20-13/h2-5H,1H3,(H,21,22)(H2,18,19,20)
InChIKeyJNFOXSJHLHUWPD-UHFFFAOYSA-N
XLogP3.59
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)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

methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 86664731
[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146293256
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 90440318
methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
CID 70497077
6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
CID 67048731
methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
CID 59432076
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-phosphanylpyridine-2-carboxylic acid
CID 155064884
6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 90440351
2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate
CID 160944574
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate
CID 123588478

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid (CID 173053858) is 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid is COc1c(Cl)ccc(-c2nc(N)c(C=CBr)c(C(=O)O)n2)c1F.
What is the InChIKey of 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is JNFOXSJHLHUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFN3O3/c1-23-11-8(16)3-2-6(9(11)17)13-19-10(14(21)22)7(4-5-15)12(18)20-13/h2-5H,1H3,(H,21,22)(H2,18,19,20).
What are the key properties of 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid?
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 402.61 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 173053858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).