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

C23H24N4O2 — CID 112920394

IUPACethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C23H24N4O2/c1-3-29-22(28)18-8-10-20(11-9-18)25-23-24-16(2)14-21(26-23)27-13-12-17-6-4-5-7-19(17)15-27/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25,26)
InChIKeyDZVTZQSAMYYCSR-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.27
Rot. Bonds5

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

ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112920394) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112920394
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Nameethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C23H24N4O2/c1-3-29-22(28)18-8-10-20(11-9-18)25-23-24-16(2)14-21(26-23)27-13-12-17-6-4-5-7-19(17)15-27/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25,26)
InChIKeyDZVTZQSAMYYCSR-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-2-amine
CID 112920388
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,6-dimethylpyrimidin-2-amine
CID 80767534
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-6-methylpyrimidin-2-amine
CID 112920337
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine
CID 112920323
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
methyl 4-[[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112910811
ethyl 4-[[5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962832
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112920394) is ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is DZVTZQSAMYYCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-3-29-22(28)18-8-10-20(11-9-18)25-23-24-16(2)14-21(26-23)27-13-12-17-6-4-5-7-19(17)15-27/h4-11,14H,3,12-13,15H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 388.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112920394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).