6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

C13H10F3N3O3 — CID 59126907

IUPAC6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O
InChIInChI=1S/C13H10F3N3O3/c1-22-9-8(12(20)21)18-11(19-10(9)17)6-2-4-7(5-3-6)13(14,15)16/h2-5H,1H3,(H,20,21)(H2,17,18,19)
InChIKeyCCZSQXSLLXNKLM-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.45
Rot. Bonds3

About 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 59126907) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
PubChem CID59126907
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESCOc1c(N)nc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O
InChIInChI=1S/C13H10F3N3O3/c1-22-9-8(12(20)21)18-11(19-10(9)17)6-2-4-7(5-3-6)13(14,15)16/h2-5H,1H3,(H,20,21)(H2,17,18,19)
InChIKeyCCZSQXSLLXNKLM-UHFFFAOYSA-N
XLogP2.45
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (CID 59126907) is 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is COc1c(N)nc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)O.
What is the InChIKey of 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is CCZSQXSLLXNKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-22-9-8(12(20)21)18-11(19-10(9)17)6-2-4-7(5-3-6)13(14,15)16/h2-5H,1H3,(H,20,21)(H2,17,18,19).
What are the key properties of 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 313.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 59126907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).