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

C13H11ClFN3O4 — CID 59126937

IUPAC6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)O
InChIInChI=1S/C13H11ClFN3O4/c1-21-9-6(14)4-3-5(7(9)15)12-17-8(13(19)20)10(22-2)11(16)18-12/h3-4H,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyBIYDNAVSHYIRDS-UHFFFAOYSA-N
MW327.70 g/mol
LogP2.23
Rot. Bonds4

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

6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid (PubChem CID 59126937) has the molecular formula C13H11ClFN3O4 and a molecular weight of 327.70 g/mol. Its IUPAC name is 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid
PubChem CID59126937
Molecular FormulaC13H11ClFN3O4
Molecular Weight327.70 g/mol
Exact Mass327.04
IUPAC Name6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)O
InChIInChI=1S/C13H11ClFN3O4/c1-21-9-6(14)4-3-5(7(9)15)12-17-8(13(19)20)10(22-2)11(16)18-12/h3-4H,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyBIYDNAVSHYIRDS-UHFFFAOYSA-N
XLogP2.23
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid (CID 59126937) is 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid is COc1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)O.
What is the InChIKey of 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid?
The InChIKey is BIYDNAVSHYIRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O4/c1-21-9-6(14)4-3-5(7(9)15)12-17-8(13(19)20)10(22-2)11(16)18-12/h3-4H,1-2H3,(H,19,20)(H2,16,17,18).
What are the key properties of 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid?
6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid has a molecular weight of 327.70 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 59126937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).