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

C13H11ClFN3O3 — CID 59126940

IUPAC6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2cc(C)c(Cl)cc2F)nc1C(=O)O
InChIInChI=1S/C13H11ClFN3O3/c1-5-3-6(8(15)4-7(5)14)12-17-9(13(19)20)10(21-2)11(16)18-12/h3-4H,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyRATSJJINSAYVNS-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.53
Rot. Bonds3

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

6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid (PubChem CID 59126940) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid
PubChem CID59126940
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2cc(C)c(Cl)cc2F)nc1C(=O)O
InChIInChI=1S/C13H11ClFN3O3/c1-5-3-6(8(15)4-7(5)14)12-17-9(13(19)20)10(21-2)11(16)18-12/h3-4H,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyRATSJJINSAYVNS-UHFFFAOYSA-N
XLogP2.53
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid (CID 59126940) is 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid is COc1c(N)nc(-c2cc(C)c(Cl)cc2F)nc1C(=O)O.
What is the InChIKey of 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid?
The InChIKey is RATSJJINSAYVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c1-5-3-6(8(15)4-7(5)14)12-17-9(13(19)20)10(21-2)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-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid?
6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid has a molecular weight of 311.70 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 59126940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).