2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid

C15H13ClN6O3 — CID 166064429

IUPAC2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
SMILESCOc1c(Nc2nc(Cl)ncc2C(=O)O)cccc1-c1ncn(C)n1
InChIInChI=1S/C15H13ClN6O3/c1-22-7-18-12(21-22)8-4-3-5-10(11(8)25-2)19-13-9(14(23)24)6-17-15(16)20-13/h3-7H,1-2H3,(H,23,24)(H,17,19,20)
InChIKeyOVKFTYDDJPQSSK-UHFFFAOYSA-N
MW360.76 g/mol
LogP2.38
Rot. Bonds5

About 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid

2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 166064429) has the molecular formula C15H13ClN6O3 and a molecular weight of 360.76 g/mol. Its IUPAC name is 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
PubChem CID166064429
Molecular FormulaC15H13ClN6O3
Molecular Weight360.76 g/mol
Exact Mass360.07
IUPAC Name2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
SMILESCOc1c(Nc2nc(Cl)ncc2C(=O)O)cccc1-c1ncn(C)n1
InChIInChI=1S/C15H13ClN6O3/c1-22-7-18-12(21-22)8-4-3-5-10(11(8)25-2)19-13-9(14(23)24)6-17-15(16)20-13/h3-7H,1-2H3,(H,23,24)(H,17,19,20)
InChIKeyOVKFTYDDJPQSSK-UHFFFAOYSA-N
XLogP2.38
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid (CID 166064429) is 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid is COc1c(Nc2nc(Cl)ncc2C(=O)O)cccc1-c1ncn(C)n1.
What is the InChIKey of 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is OVKFTYDDJPQSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O3/c1-22-7-18-12(21-22)8-4-3-5-10(11(8)25-2)19-13-9(14(23)24)6-17-15(16)20-13/h3-7H,1-2H3,(H,23,24)(H,17,19,20).
What are the key properties of 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid?
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 360.76 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166064429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).