methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate

C21H22N4O3 — CID 112861659

IUPACmethyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NCCc3cccc(OC)c3)ncn2)c1
InChIInChI=1S/C21H22N4O3/c1-27-18-8-3-5-15(11-18)9-10-22-19-13-20(24-14-23-19)25-17-7-4-6-16(12-17)21(26)28-2/h3-8,11-14H,9-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyIQAFGVKMULBESB-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.67
Rot. Bonds8

About methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112861659) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112861659
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NCCc3cccc(OC)c3)ncn2)c1
InChIInChI=1S/C21H22N4O3/c1-27-18-8-3-5-15(11-18)9-10-22-19-13-20(24-14-23-19)25-17-7-4-6-16(12-17)21(26)28-2/h3-8,11-14H,9-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyIQAFGVKMULBESB-UHFFFAOYSA-N
XLogP3.67
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861650
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
methyl 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112874335
N-[3-[[6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112861757
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
6-N-butyl-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112855106
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
2-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]ethanol
CID 53259803
6-[2-(3-methoxyphenyl)ethylamino]-N-phenylpyrimidine-4-carboxamide
CID 109351301
methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 4999432
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
4-N-(2-bromophenyl)-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861665

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate (CID 112861659) is methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(NCCc3cccc(OC)c3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is IQAFGVKMULBESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-18-8-3-5-15(11-18)9-10-22-19-13-20(24-14-23-19)25-17-7-4-6-16(12-17)21(26)28-2/h3-8,11-14H,9-10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112861659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).