methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate

C21H20N4O2 — CID 112905856

IUPACmethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(N2c3ccccc3CC2C)n1
InChIInChI=1S/C21H20N4O2/c1-14-13-15-7-3-6-10-18(15)25(14)21-22-12-11-19(24-21)23-17-9-5-4-8-16(17)20(26)27-2/h3-12,14H,13H2,1-2H3,(H,22,23,24)
InChIKeyXTJULRTUIMCODZ-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.09
Rot. Bonds4

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

methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 112905856) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID112905856
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namemethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(N2c3ccccc3CC2C)n1
InChIInChI=1S/C21H20N4O2/c1-14-13-15-7-3-6-10-18(15)25(14)21-22-12-11-19(24-21)23-17-9-5-4-8-16(17)20(26)27-2/h3-12,14H,13H2,1-2H3,(H,22,23,24)
InChIKeyXTJULRTUIMCODZ-UHFFFAOYSA-N
XLogP4.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112906637
2-(2-methyl-2,3-dihydroindol-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112906567
methyl 2-[[4-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109318302
N-(3-methoxypropyl)-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112886156
2-[[2-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194954
N-(4-fluorophenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109316683
methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112889930
methyl 2-[[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]amino]benzoate
CID 109041361
1-[4-(2-chlorophenyl)pyrimidin-2-yl]-2-methyl-2,3-dihydroindole
CID 66493775
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate (CID 112905856) is methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(N2c3ccccc3CC2C)n1.
What is the InChIKey of methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XTJULRTUIMCODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-13-15-7-3-6-10-18(15)25(14)21-22-12-11-19(24-21)23-17-9-5-4-8-16(17)20(26)27-2/h3-12,14H,13H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 360.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112905856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).