4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid

C11H12F2N2O3 — CID 113362245

IUPAC4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCOC2)nc1C(F)F
InChIInChI=1S/C11H12F2N2O3/c12-10(13)9-7(11(16)17)4-14-8(15-9)3-6-1-2-18-5-6/h4,6,10H,1-3,5H2,(H,16,17)
InChIKeyNXLLMXRAIGHWDI-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.69
Rot. Bonds4

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

4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 113362245) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid
PubChem CID113362245
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCOC2)nc1C(F)F
InChIInChI=1S/C11H12F2N2O3/c12-10(13)9-7(11(16)17)4-14-8(15-9)3-6-1-2-18-5-6/h4,6,10H,1-3,5H2,(H,16,17)
InChIKeyNXLLMXRAIGHWDI-UHFFFAOYSA-N
XLogP1.69
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid (CID 113362245) is 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CC2CCOC2)nc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is NXLLMXRAIGHWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c12-10(13)9-7(11(16)17)4-14-8(15-9)3-6-1-2-18-5-6/h4,6,10H,1-3,5H2,(H,16,17).
What are the key properties of 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 258.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 113362245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).