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

C12H14F2N2O2 — CID 65415025

IUPAC4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid
SMILESCC1CCC(c2ncc(C(=O)O)c(C(F)F)n2)C1
InChIInChI=1S/C12H14F2N2O2/c1-6-2-3-7(4-6)11-15-5-8(12(17)18)9(16-11)10(13)14/h5-7,10H,2-4H2,1H3,(H,17,18)
InChIKeyIWXWRUCBLBXKFB-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.02
Rot. Bonds3

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

4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid (PubChem CID 65415025) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid
PubChem CID65415025
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid
SMILESCC1CCC(c2ncc(C(=O)O)c(C(F)F)n2)C1
InChIInChI=1S/C12H14F2N2O2/c1-6-2-3-7(4-6)11-15-5-8(12(17)18)9(16-11)10(13)14/h5-7,10H,2-4H2,1H3,(H,17,18)
InChIKeyIWXWRUCBLBXKFB-UHFFFAOYSA-N
XLogP3.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid (CID 65415025) is 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid is CC1CCC(c2ncc(C(=O)O)c(C(F)F)n2)C1.
What is the InChIKey of 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid?
The InChIKey is IWXWRUCBLBXKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-6-2-3-7(4-6)11-15-5-8(12(17)18)9(16-11)10(13)14/h5-7,10H,2-4H2,1H3,(H,17,18).
What are the key properties of 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(3-methylcyclopentyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 65415025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).