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

C22H20N4O3 — CID 109335497

IUPACmethyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C22H20N4O3/c1-14-13-18(20(27)26-12-11-15-7-3-6-10-19(15)26)25-22(23-14)24-17-9-5-4-8-16(17)21(28)29-2/h3-10,13H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyBFKDLEGZSJAUJW-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.52
Rot. Bonds4

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

methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 109335497) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID109335497
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namemethyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C22H20N4O3/c1-14-13-18(20(27)26-12-11-15-7-3-6-10-19(15)26)25-22(23-14)24-17-9-5-4-8-16(17)21(28)29-2/h3-10,13H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyBFKDLEGZSJAUJW-UHFFFAOYSA-N
XLogP3.52
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109335464
2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 109335514
2,3-dihydroindol-1-yl-[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]methanone
CID 109335480
methyl 2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109314656
3,4-dihydro-2H-quinolin-1-yl-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109335577
2,3-dihydroindol-1-yl-[6-methyl-2-(pentylamino)pyrimidin-4-yl]methanone
CID 109333320
methyl 2-[[6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109127494
[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109335606
3,4-dihydro-2H-quinolin-1-yl-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]methanone
CID 109335576
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109321902
methyl 2-[[4-(dipropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109334259
2,3-dihydroindol-1-yl-[2-(2-methoxyanilino)pyrimidin-4-yl]methanone
CID 109314490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 109335497) is methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(C(=O)N2CCc3ccccc32)n1.
What is the InChIKey of methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is BFKDLEGZSJAUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-13-18(20(27)26-12-11-15-7-3-6-10-19(15)26)25-22(23-14)24-17-9-5-4-8-16(17)21(28)29-2/h3-10,13H,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109335497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).