3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

C11H13F2N3O2 — CID 135382829

IUPAC3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncccn2)CC1(F)F
InChIInChI=1S/C11H13F2N3O2/c1-10(8(17)18)3-6-16(7-11(10,12)13)9-14-4-2-5-15-9/h2,4-5H,3,6-7H2,1H3,(H,17,18)
InChIKeyPNHQNVHJRMNHCC-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.41
Rot. Bonds2

About 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid (PubChem CID 135382829) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
PubChem CID135382829
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncccn2)CC1(F)F
InChIInChI=1S/C11H13F2N3O2/c1-10(8(17)18)3-6-16(7-11(10,12)13)9-14-4-2-5-15-9/h2,4-5H,3,6-7H2,1H3,(H,17,18)
InChIKeyPNHQNVHJRMNHCC-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid (CID 135382829) is 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ncccn2)CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid?
The InChIKey is PNHQNVHJRMNHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c1-10(8(17)18)3-6-16(7-11(10,12)13)9-14-4-2-5-15-9/h2,4-5H,3,6-7H2,1H3,(H,17,18).
What are the key properties of 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid?
3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135382829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).