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

C23H24N4O2 — CID 112877329

IUPACethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(N2CCCc3ccccc32)nc(C)n1
InChIInChI=1S/C23H24N4O2/c1-3-29-23(28)18-11-5-6-12-19(18)26-21-15-22(25-16(2)24-21)27-14-8-10-17-9-4-7-13-20(17)27/h4-7,9,11-13,15H,3,8,10,14H2,1-2H3,(H,24,25,26)
InChIKeyGEZIGUUDCKXWCW-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.79
Rot. Bonds5

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

ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112877329) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112877329
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Nameethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(N2CCCc3ccccc32)nc(C)n1
InChIInChI=1S/C23H24N4O2/c1-3-29-23(28)18-11-5-6-12-19(18)26-21-15-22(25-16(2)24-21)27-14-8-10-17-9-4-7-13-20(17)27/h4-7,9,11-13,15H,3,8,10,14H2,1-2H3,(H,24,25,26)
InChIKeyGEZIGUUDCKXWCW-UHFFFAOYSA-N
XLogP4.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877285
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193280
2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877330
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
N-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 112877336
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
ethyl 2-[[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino]benzoate
CID 109034988
ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962832
ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109360363
ethyl 2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-thiazole-4-carboxylate
CID 80567840

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112877329) is ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(N2CCCc3ccccc32)nc(C)n1.
What is the InChIKey of ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is GEZIGUUDCKXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-3-29-23(28)18-11-5-6-12-19(18)26-21-15-22(25-16(2)24-21)27-14-8-10-17-9-4-7-13-20(17)27/h4-7,9,11-13,15H,3,8,10,14H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 388.47 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112877329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).