1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C17H21N5O2 — CID 113194114

IUPAC1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(NCc2ccncc2)n1
InChIInChI=1S/C17H21N5O2/c1-12-10-15(22-8-4-14(5-9-22)16(23)24)21-17(20-12)19-11-13-2-6-18-7-3-13/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyGKCKTVPJDAKPFG-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.09
Rot. Bonds5

About 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194114) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194114
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(NCc2ccncc2)n1
InChIInChI=1S/C17H21N5O2/c1-12-10-15(22-8-4-14(5-9-22)16(23)24)21-17(20-12)19-11-13-2-6-18-7-3-13/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyGKCKTVPJDAKPFG-UHFFFAOYSA-N
XLogP2.09
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194114) is 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1cc(N2CCC(C(=O)O)CC2)nc(NCc2ccncc2)n1.
What is the InChIKey of 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is GKCKTVPJDAKPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-10-15(22-8-4-14(5-9-22)16(23)24)21-17(20-12)19-11-13-2-6-18-7-3-13/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).