2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid

C18H22N4O2 — CID 113194821

IUPAC2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)cc(N2CCC(C)CC2)n1
InChIInChI=1S/C18H22N4O2/c1-12-7-9-22(10-8-12)17-11-16(19-13(2)20-17)21-15-6-4-3-5-14(15)18(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyFQYFYVNAVYVRCS-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.46
Rot. Bonds4

About 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid

2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194821) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113194821
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)cc(N2CCC(C)CC2)n1
InChIInChI=1S/C18H22N4O2/c1-12-7-9-22(10-8-12)17-11-16(19-13(2)20-17)21-15-6-4-3-5-14(15)18(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyFQYFYVNAVYVRCS-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112869316
2-methyl-6-(4-methylpiperidin-1-yl)-N-(2-phenoxyphenyl)pyrimidin-4-amine
CID 112869302
1-[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193622
2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194954
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
N-(2-methoxy-5-methylphenyl)-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112869263
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112856472
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
1-[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193605
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
2-methyl-6-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112869240

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid (CID 113194821) is 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccccc2C(=O)O)cc(N2CCC(C)CC2)n1.
What is the InChIKey of 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is FQYFYVNAVYVRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-7-9-22(10-8-12)17-11-16(19-13(2)20-17)21-15-6-4-3-5-14(15)18(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).