methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate

C21H20N4O3 — CID 109346873

IUPACmethyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(NCc3ccccc3C)ncn2)c1
InChIInChI=1S/C21H20N4O3/c1-14-6-3-4-7-16(14)12-22-19-11-18(23-13-24-19)20(26)25-17-9-5-8-15(10-17)21(27)28-2/h3-11,13H,12H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyMFILNMLYJRANOP-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.44
Rot. Bonds6

About methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate

methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109346873) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109346873
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(NCc3ccccc3C)ncn2)c1
InChIInChI=1S/C21H20N4O3/c1-14-6-3-4-7-16(14)12-22-19-11-18(23-13-24-19)20(26)25-17-9-5-8-15(10-17)21(27)28-2/h3-11,13H,12H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyMFILNMLYJRANOP-UHFFFAOYSA-N
XLogP3.44
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348921
N-(3-methylphenyl)-6-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109346825
ethyl 4-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346884
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
N-(3-acetylphenyl)-2-methyl-6-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368581
N-(3-fluorophenyl)-6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348924
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753
methyl 4-[[4-[(2-methylphenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109210134
methyl 3-[[2-[(2-methoxyphenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109171161

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate (CID 109346873) is methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(NCc3ccccc3C)ncn2)c1.
What is the InChIKey of methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is MFILNMLYJRANOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-6-3-4-7-16(14)12-22-19-11-18(23-13-24-19)20(26)25-17-9-5-8-15(10-17)21(27)28-2/h3-11,13H,12H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109346873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).