methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate

C21H22N4O3 — CID 112918389

IUPACmethyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C)nc(NCc2ccccc2OC)n1
InChIInChI=1S/C21H22N4O3/c1-14-12-19(24-17-10-6-5-9-16(17)20(26)28-3)25-21(23-14)22-13-15-8-4-7-11-18(15)27-2/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyWYWIEANIUOCWOW-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.94
Rot. Bonds7

About methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate

methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112918389) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112918389
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C)nc(NCc2ccccc2OC)n1
InChIInChI=1S/C21H22N4O3/c1-14-12-19(24-17-10-6-5-9-16(17)20(26)28-3)25-21(23-14)22-13-15-8-4-7-11-18(15)27-2/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyWYWIEANIUOCWOW-UHFFFAOYSA-N
XLogP3.94
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(5-chloro-2-methoxyphenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918369
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164
4-N-(2,4-dimethylphenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918341
4-N-(2,4-dichlorophenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918405
methyl 2-[(2-methoxy-6-methylpyrimidin-4-yl)amino]benzoate
CID 16662001
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112895094
methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112889930
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
N-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329140
ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112920021

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate (CID 112918389) is methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C)nc(NCc2ccccc2OC)n1.
What is the InChIKey of methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is WYWIEANIUOCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-12-19(24-17-10-6-5-9-16(17)20(26)28-3)25-21(23-14)22-13-15-8-4-7-11-18(15)27-2/h4-12H,13H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112918389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).