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

C18H22N4O2 — CID 113194155

IUPAC1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(Nc2nc(C)cc(N3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-12-3-5-15(6-4-12)20-18-19-13(2)11-16(21-18)22-9-7-14(8-10-22)17(23)24/h3-6,11,14H,7-10H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyXHBJGTZKPRBJNA-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.14
Rot. Bonds4

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

1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113194155) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113194155
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(Nc2nc(C)cc(N3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-12-3-5-15(6-4-12)20-18-19-13(2)11-16(21-18)22-9-7-14(8-10-22)17(23)24/h3-6,11,14H,7-10H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyXHBJGTZKPRBJNA-UHFFFAOYSA-N
XLogP3.14
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194220
1-[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194179
1-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194079
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
1-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194176
1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194172
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]cyclopentanecarboxamide
CID 18566685
1-[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194169
3-cyclopentyl-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348357
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
methyl 4-[[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112910811
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113194155) is 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1ccc(Nc2nc(C)cc(N3CCC(C(=O)O)CC3)n2)cc1.
What is the InChIKey of 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is XHBJGTZKPRBJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-3-5-15(6-4-12)20-18-19-13(2)11-16(21-18)22-9-7-14(8-10-22)17(23)24/h3-6,11,14H,7-10H2,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113194155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).