1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

C14H16FN5O2 — CID 172581439

IUPAC1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1nccn1-c1nc(N2CCC(C(=O)O)CC2)ncc1F
InChIInChI=1S/C14H16FN5O2/c1-9-16-4-7-20(9)12-11(15)8-17-14(18-12)19-5-2-10(3-6-19)13(21)22/h4,7-8,10H,2-3,5-6H2,1H3,(H,21,22)
InChIKeyXXNWLKJSSVTYJC-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.41
Rot. Bonds3

About 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 172581439) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID172581439
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1nccn1-c1nc(N2CCC(C(=O)O)CC2)ncc1F
InChIInChI=1S/C14H16FN5O2/c1-9-16-4-7-20(9)12-11(15)8-17-14(18-12)19-5-2-10(3-6-19)13(21)22/h4,7-8,10H,2-3,5-6H2,1H3,(H,21,22)
InChIKeyXXNWLKJSSVTYJC-UHFFFAOYSA-N
XLogP1.41
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 172581439) is 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1nccn1-c1nc(N2CCC(C(=O)O)CC2)ncc1F.
What is the InChIKey of 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is XXNWLKJSSVTYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-9-16-4-7-20(9)12-11(15)8-17-14(18-12)19-5-2-10(3-6-19)13(21)22/h4,7-8,10H,2-3,5-6H2,1H3,(H,21,22).
What are the key properties of 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(2-methylimidazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 172581439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).