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

C21H22N4O3 — CID 112895094

IUPACmethyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NCCc2ccccc2OC)n1
InChIInChI=1S/C21H22N4O3/c1-27-18-10-6-3-7-15(18)11-13-22-21-23-14-12-19(25-21)24-17-9-5-4-8-16(17)20(26)28-2/h3-10,12,14H,11,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyWZVNQBJIWCSJAQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.67
Rot. Bonds8

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

methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112895094) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112895094
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NCCc2ccccc2OC)n1
InChIInChI=1S/C21H22N4O3/c1-27-18-10-6-3-7-15(18)11-13-22-21-23-14-12-19(25-21)24-17-9-5-4-8-16(17)20(26)28-2/h3-10,12,14H,11,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyWZVNQBJIWCSJAQ-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 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112889930
methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112887223
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112904407
methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112918389
methyl 2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112893624
4-N-(2-methoxyethyl)-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885690
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894629
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
N-(2-ethylphenyl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308577
4-N-(3-fluorophenyl)-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate (CID 112895094) is methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(NCCc2ccccc2OC)n1.
What is the InChIKey of methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is WZVNQBJIWCSJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-18-10-6-3-7-15(18)11-13-22-21-23-14-12-19(25-21)24-17-9-5-4-8-16(17)20(26)28-2/h3-10,12,14H,11,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-[2-(2-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 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112895094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).