4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid

C11H13F2N3O2 — CID 171824966

IUPAC4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid
SMILESCc1cc(N2CCC(F)(F)CC2)nc(C(=O)O)n1
InChIInChI=1S/C11H13F2N3O2/c1-7-6-8(15-9(14-7)10(17)18)16-4-2-11(12,13)3-5-16/h6H,2-5H2,1H3,(H,17,18)
InChIKeySWCQYASJMNAKEB-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.72
Rot. Bonds2

About 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid

4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid (PubChem CID 171824966) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid
PubChem CID171824966
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid
SMILESCc1cc(N2CCC(F)(F)CC2)nc(C(=O)O)n1
InChIInChI=1S/C11H13F2N3O2/c1-7-6-8(15-9(14-7)10(17)18)16-4-2-11(12,13)3-5-16/h6H,2-5H2,1H3,(H,17,18)
InChIKeySWCQYASJMNAKEB-UHFFFAOYSA-N
XLogP1.72
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid (CID 171824966) is 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid is Cc1cc(N2CCC(F)(F)CC2)nc(C(=O)O)n1.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid?
The InChIKey is SWCQYASJMNAKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c1-7-6-8(15-9(14-7)10(17)18)16-4-2-11(12,13)3-5-16/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid?
4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 171824966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).