methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate

C21H20N4O2 — CID 112894402

IUPACmethyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C21H20N4O2/c1-27-20(26)16-7-4-8-18(13-16)23-19-9-11-22-21(24-19)25-12-10-15-5-2-3-6-17(15)14-25/h2-9,11,13H,10,12,14H2,1H3,(H,22,23,24)
InChIKeyJXHWBAMWFPCYJS-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.57
Rot. Bonds4

About methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate

methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 112894402) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID112894402
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namemethyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C21H20N4O2/c1-27-20(26)16-7-4-8-18(13-16)23-19-9-11-22-21(24-19)25-12-10-15-5-2-3-6-17(15)14-25/h2-9,11,13H,10,12,14H2,1H3,(H,22,23,24)
InChIKeyJXHWBAMWFPCYJS-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N-[3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362921
methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109350817
N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308059
methyl 3-[[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112927803
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethoxyphenyl)pyrimidin-4-amine
CID 112894394
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
CID 112894395
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
methyl 3-[[2-(2,3-dihydroindole-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109219554
dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547648
methyl 3-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]benzoate
CID 112942135

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate (CID 112894402) is methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(N3CCc4ccccc4C3)n2)c1.
What is the InChIKey of methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is JXHWBAMWFPCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-27-20(26)16-7-4-8-18(13-16)23-19-9-11-22-21(24-19)25-12-10-15-5-2-3-6-17(15)14-25/h2-9,11,13H,10,12,14H2,1H3,(H,22,23,24).
What are the key properties of methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 360.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112894402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).