4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C14H11F3N2O4 — CID 142592641

IUPAC4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)O)cc1OC
InChIInChI=1S/C14H11F3N2O4/c1-22-9-4-3-7(5-10(9)23-2)11-8(12(20)21)6-18-13(19-11)14(15,16)17/h3-6H,1-2H3,(H,20,21)
InChIKeyBIWVIBLNFCTUAJ-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.88
Rot. Bonds4

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

4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 142592641) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID142592641
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)O)cc1OC
InChIInChI=1S/C14H11F3N2O4/c1-22-9-4-3-7(5-10(9)23-2)11-8(12(20)21)6-18-13(19-11)14(15,16)17/h3-6H,1-2H3,(H,20,21)
InChIKeyBIWVIBLNFCTUAJ-UHFFFAOYSA-N
XLogP2.88
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
4-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82296194
2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid
CID 69037879
2-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 53214897
4-(3,4-dimethoxyphenyl)pyridine-2-carboxylic acid
CID 53223762
2-(3,4-dimethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214933
4-(3,4-dimethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82133695
2-(4-methoxyphenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 172909581
4-(3,4-dimethoxyphenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82302560
4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 82306772
2-chloro-5-[4-methoxy-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224514
3-(3,4-dimethoxyphenyl)-2-methoxybenzoic acid
CID 53227259

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 142592641) is 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is BIWVIBLNFCTUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-22-9-4-3-7(5-10(9)23-2)11-8(12(20)21)6-18-13(19-11)14(15,16)17/h3-6H,1-2H3,(H,20,21).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 328.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 142592641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).