4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid

C13H16F2N2O2 — CID 55127436

IUPAC4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid
SMILESCC1CCC(c2ncc(C(=O)O)c(C(F)F)n2)CC1
InChIInChI=1S/C13H16F2N2O2/c1-7-2-4-8(5-3-7)12-16-6-9(13(18)19)10(17-12)11(14)15/h6-8,11H,2-5H2,1H3,(H,18,19)
InChIKeyGTYQVDSPEFSOFM-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.41
Rot. Bonds3

About 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid

4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid (PubChem CID 55127436) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid
PubChem CID55127436
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid
SMILESCC1CCC(c2ncc(C(=O)O)c(C(F)F)n2)CC1
InChIInChI=1S/C13H16F2N2O2/c1-7-2-4-8(5-3-7)12-16-6-9(13(18)19)10(17-12)11(14)15/h6-8,11H,2-5H2,1H3,(H,18,19)
InChIKeyGTYQVDSPEFSOFM-UHFFFAOYSA-N
XLogP3.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid (CID 55127436) is 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid is CC1CCC(c2ncc(C(=O)O)c(C(F)F)n2)CC1.
What is the InChIKey of 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid?
The InChIKey is GTYQVDSPEFSOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-7-2-4-8(5-3-7)12-16-6-9(13(18)19)10(17-12)11(14)15/h6-8,11H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 55127436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).