1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

C17H19ClN4O2 — CID 113194179

IUPAC1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C17H19ClN4O2/c1-11-9-15(22-7-5-12(6-8-22)16(23)24)21-17(19-11)20-14-4-2-3-13(18)10-14/h2-4,9-10,12H,5-8H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyGKPNRTLUEHFSAT-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.48
Rot. Bonds4

About 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194179) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194179
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)CC2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C17H19ClN4O2/c1-11-9-15(22-7-5-12(6-8-22)16(23)24)21-17(19-11)20-14-4-2-3-13(18)10-14/h2-4,9-10,12H,5-8H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyGKPNRTLUEHFSAT-UHFFFAOYSA-N
XLogP3.48
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 27478215
1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194172
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194220
1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176
1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194169
1-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194079
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 112923615
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
N-(3,5-dichlorophenyl)-4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112910843
1-[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194099
1-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194179) is 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1cc(N2CCC(C(=O)O)CC2)nc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is GKPNRTLUEHFSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-11-9-15(22-7-5-12(6-8-22)16(23)24)21-17(19-11)20-14-4-2-3-13(18)10-14/h2-4,9-10,12H,5-8H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 346.82 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).