2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C13H10F3N3O3 — CID 16719652

IUPAC2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCOc1cccc(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)c1
InChIInChI=1S/C13H10F3N3O3/c1-22-8-4-2-3-7(5-8)18-12-17-6-9(11(20)21)10(19-12)13(14,15)16/h2-6H,1H3,(H,20,21)(H,17,18,19)
InChIKeyIFXGUPYPPGDEKM-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.95
Rot. Bonds4

About 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 16719652) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID16719652
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCOc1cccc(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)c1
InChIInChI=1S/C13H10F3N3O3/c1-22-8-4-2-3-7(5-8)18-12-17-6-9(11(20)21)10(19-12)13(14,15)16/h2-6H,1H3,(H,20,21)(H,17,18,19)
InChIKeyIFXGUPYPPGDEKM-UHFFFAOYSA-N
XLogP2.95
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 16719652) is 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is COc1cccc(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)c1.
What is the InChIKey of 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is IFXGUPYPPGDEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-22-8-4-2-3-7(5-8)18-12-17-6-9(11(20)21)10(19-12)13(14,15)16/h2-6H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 313.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16719652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).