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

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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).