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

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Related Compounds

1-[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194099
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
4-methyl-6-morpholin-4-yl-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112912080
1-[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194140
1-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194079
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194172
N-[(4-fluorophenyl)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112910693
4-(4-methylpiperidin-1-yl)-6-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112934723
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193922
1-(2-methyl-6-pyridin-4-ylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56767853
1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176

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).