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

C21H20N4O2 — CID 113194954

IUPAC2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)cc(N2c3ccccc3CC2C)n1
InChIInChI=1S/C21H20N4O2/c1-13-11-15-7-3-6-10-18(15)25(13)20-12-19(22-14(2)23-20)24-17-9-5-4-8-16(17)21(26)27/h3-10,12-13H,11H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeySKSNSIJJCZTMHB-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.31
Rot. Bonds4

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

2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194954) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113194954
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)cc(N2c3ccccc3CC2C)n1
InChIInChI=1S/C21H20N4O2/c1-13-11-15-7-3-6-10-18(15)25(13)20-12-19(22-14(2)23-20)24-17-9-5-4-8-16(17)21(26)27/h3-10,12-13H,11H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeySKSNSIJJCZTMHB-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 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193343
N-(2,4-difluorophenyl)-2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112879061
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194821
N-(2,3-dimethylphenyl)-2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 112849306
N-tert-butyl-2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109373876
1-[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-2-methyl-2,3-dihydroindole
CID 112876835
2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 144620726
methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112905856
(4-ethylpiperazin-1-yl)-[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]methanone
CID 109367418
ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877285
1-[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 112877328
N-[2-(dimethylamino)ethyl]-2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109366315

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid (CID 113194954) is 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccccc2C(=O)O)cc(N2c3ccccc3CC2C)n1.
What is the InChIKey of 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SKSNSIJJCZTMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-11-15-7-3-6-10-18(15)25(13)20-12-19(22-14(2)23-20)24-17-9-5-4-8-16(17)21(26)27/h3-10,12-13H,11H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-methyl-6-(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 2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).