4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid

C13H15F2N3O3 — CID 90100268

IUPAC4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid
SMILESCC(=O)c1cnc(C)nc1C1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C13H15F2N3O3/c1-7(19)9-5-16-8(2)17-11(9)10-3-4-18(12(20)21)6-13(10,14)15/h5,10H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyXYVRRTDDNXSNNF-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.09
Rot. Bonds2

About 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid

4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 90100268) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID90100268
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid
SMILESCC(=O)c1cnc(C)nc1C1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C13H15F2N3O3/c1-7(19)9-5-16-8(2)17-11(9)10-3-4-18(12(20)21)6-13(10,14)15/h5,10H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyXYVRRTDDNXSNNF-UHFFFAOYSA-N
XLogP2.09
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid (CID 90100268) is 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid is CC(=O)c1cnc(C)nc1C1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is XYVRRTDDNXSNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-7(19)9-5-16-8(2)17-11(9)10-3-4-18(12(20)21)6-13(10,14)15/h5,10H,3-4,6H2,1-2H3,(H,20,21).
What are the key properties of 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid?
4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-methylpyrimidin-4-yl)-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 90100268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).