methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate

C21H20N4O2 — CID 112927803

IUPACmethyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(N3CCc4ccccc43)n2)c1
InChIInChI=1S/C21H20N4O2/c1-14-12-19(23-17-8-5-7-16(13-17)20(26)27-2)24-21(22-14)25-11-10-15-6-3-4-9-18(15)25/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,24)
InChIKeyMLHULLUPGJMMHD-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.01
Rot. Bonds4

About methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate

methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112927803) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112927803
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namemethyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(N3CCc4ccccc43)n2)c1
InChIInChI=1S/C21H20N4O2/c1-14-12-19(23-17-8-5-7-16(13-17)20(26)27-2)24-21(22-14)25-11-10-15-6-3-4-9-18(15)25/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,24)
InChIKeyMLHULLUPGJMMHD-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-amine
CID 112927774
methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate
CID 112894402
3-[[6-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194544
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
1-(4-methoxy-6-methylpyrimidin-2-yl)-2,3-dihydroindole
CID 43817662
methyl 3-[[2-(2,3-dihydroindole-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109219554
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112927803) is methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C)nc(N3CCc4ccccc43)n2)c1.
What is the InChIKey of methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is MLHULLUPGJMMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-12-19(23-17-8-5-7-16(13-17)20(26)27-2)24-21(22-14)25-11-10-15-6-3-4-9-18(15)25/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 360.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112927803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).