methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C21H22N4O2 — CID 112871753

IUPACmethyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NCc3ccccc3C)nc(C)n2)c1
InChIInChI=1S/C21H22N4O2/c1-14-7-4-5-8-17(14)13-22-19-12-20(24-15(2)23-19)25-18-10-6-9-16(11-18)21(26)27-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyCANNZLIWZOLVOR-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.24
Rot. Bonds6

About methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112871753) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112871753
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(NCc3ccccc3C)nc(C)n2)c1
InChIInChI=1S/C21H22N4O2/c1-14-7-4-5-8-17(14)13-22-19-12-20(24-15(2)23-19)25-18-10-6-9-16(11-18)21(26)27-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyCANNZLIWZOLVOR-UHFFFAOYSA-N
XLogP4.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109368691
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
4-N-(3-fluorophenyl)-2-methyl-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871761
methyl 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112874335
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
N-(3-acetylphenyl)-2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368581
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346873
methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878168
methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265
4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112871775
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304143

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112871753) is methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(NCc3ccccc3C)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is CANNZLIWZOLVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-7-4-5-8-17(14)13-22-19-12-20(24-15(2)23-19)25-18-10-6-9-16(11-18)21(26)27-3/h4-12H,13H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112871753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).