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

C21H22N4O3 — CID 112872987

IUPACmethyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(NCc2ccc(OC)cc2)nc(C)n1
InChIInChI=1S/C21H22N4O3/c1-14-23-19(22-13-15-8-10-16(27-2)11-9-15)12-20(24-14)25-18-7-5-4-6-17(18)21(26)28-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyHJHRHJRSWRBJKD-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.94
Rot. Bonds7

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

methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112872987) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112872987
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(NCc2ccc(OC)cc2)nc(C)n1
InChIInChI=1S/C21H22N4O3/c1-14-23-19(22-13-15-8-10-16(27-2)11-9-15)12-20(24-14)25-18-7-5-4-6-17(18)21(26)28-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyHJHRHJRSWRBJKD-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-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-N-benzyl-4-N-(2,5-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112871595
ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871899
methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112878838
4-N-(2-methoxy-5-methylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872974
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872941
methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878803
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80785216
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872962
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
6-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-4-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 112874979
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(2-ethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112874991

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate (CID 112872987) is methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(NCc2ccc(OC)cc2)nc(C)n1.
What is the InChIKey of methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is HJHRHJRSWRBJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-23-19(22-13-15-8-10-16(27-2)11-9-15)12-20(24-14)25-18-7-5-4-6-17(18)21(26)28-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-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-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112872987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).