3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid

C21H20N4O2 — CID 113194544

IUPAC3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(N2c3ccccc3CC2C)n1
InChIInChI=1S/C21H20N4O2/c1-13-10-19(23-17-8-5-7-16(12-17)20(26)27)24-21(22-13)25-14(2)11-15-6-3-4-9-18(15)25/h3-10,12,14H,11H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyIONIJGOXDLYOKT-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.31
Rot. Bonds4

About 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid

3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194544) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113194544
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(N2c3ccccc3CC2C)n1
InChIInChI=1S/C21H20N4O2/c1-13-10-19(23-17-8-5-7-16(12-17)20(26)27)24-21(22-13)25-14(2)11-15-6-3-4-9-18(15)25/h3-10,12,14H,11H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyIONIJGOXDLYOKT-UHFFFAOYSA-N
XLogP4.31
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112928303
N-(4-chlorophenyl)-6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112929830
4-N,4-N-dimethyl-1-N-[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]benzene-1,4-diamine
CID 112931696
4-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193343
methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112927803
N-(4-acetylphenyl)-6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109337849
6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327550
N-(3-methoxypropyl)-6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112911855
2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194954
N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112924525
3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767951
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid (CID 113194544) is 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(N2c3ccccc3CC2C)n1.
What is the InChIKey of 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is IONIJGOXDLYOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-10-19(23-17-8-5-7-16(12-17)20(26)27)24-21(22-13)25-14(2)11-15-6-3-4-9-18(15)25/h3-10,12,14H,11H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 360.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).