4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid

C14H12F2N2O3 — CID 62891617

IUPAC4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid
SMILESCCOc1cccc(-c2ncc(C(=O)O)c(C(F)F)n2)c1
InChIInChI=1S/C14H12F2N2O3/c1-2-21-9-5-3-4-8(6-9)13-17-7-10(14(19)20)11(18-13)12(15)16/h3-7,12H,2H2,1H3,(H,19,20)
InChIKeySFKUFFPORDXATP-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.18
Rot. Bonds5

About 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid

4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid (PubChem CID 62891617) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid
PubChem CID62891617
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid
SMILESCCOc1cccc(-c2ncc(C(=O)O)c(C(F)F)n2)c1
InChIInChI=1S/C14H12F2N2O3/c1-2-21-9-5-3-4-8(6-9)13-17-7-10(14(19)20)11(18-13)12(15)16/h3-7,12H,2H2,1H3,(H,19,20)
InChIKeySFKUFFPORDXATP-UHFFFAOYSA-N
XLogP3.18
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid (CID 62891617) is 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid is CCOc1cccc(-c2ncc(C(=O)O)c(C(F)F)n2)c1.
What is the InChIKey of 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is SFKUFFPORDXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-2-21-9-5-3-4-8(6-9)13-17-7-10(14(19)20)11(18-13)12(15)16/h3-7,12H,2H2,1H3,(H,19,20).
What are the key properties of 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3-ethoxyphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62891617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).