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

C22H22N4O2 — CID 112877285

IUPACethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(N2CCc3ccccc32)nc(C)n1
InChIInChI=1S/C22H22N4O2/c1-3-28-22(27)17-9-5-6-10-18(17)25-20-14-21(24-15(2)23-20)26-13-12-16-8-4-7-11-19(16)26/h4-11,14H,3,12-13H2,1-2H3,(H,23,24,25)
InChIKeyRGTNHKRCAIYHNY-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.40
Rot. Bonds5

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

ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112877285) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112877285
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Nameethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(N2CCc3ccccc32)nc(C)n1
InChIInChI=1S/C22H22N4O2/c1-3-28-22(27)17-9-5-6-10-18(17)25-20-14-21(24-15(2)23-20)26-13-12-16-8-4-7-11-19(16)26/h4-11,14H,3,12-13H2,1-2H3,(H,23,24,25)
InChIKeyRGTNHKRCAIYHNY-UHFFFAOYSA-N
XLogP4.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877329
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
6-(2,3-dihydroindol-1-yl)-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112877083
ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193280
ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109360363
2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877330
N-(4-bromophenyl)-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-amine
CID 112877245
6-(2,3-dihydroindol-1-yl)-N,N-diethyl-2-methylpyrimidine-4-carboxamide
CID 109373418
ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112877285) is ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(N2CCc3ccccc32)nc(C)n1.
What is the InChIKey of ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is RGTNHKRCAIYHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-28-22(27)17-9-5-6-10-18(17)25-20-14-21(24-15(2)23-20)26-13-12-16-8-4-7-11-19(16)26/h4-11,14H,3,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 374.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112877285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).