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

C22H22N4O3 — CID 109368796

IUPACmethyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(NCc3cccc(C)c3)nc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-14-6-4-7-16(10-14)13-23-20-12-19(24-15(2)25-20)21(27)26-18-9-5-8-17(11-18)22(28)29-3/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyRWVBILZTDRBZOU-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.74
Rot. Bonds6

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

methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109368796) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109368796
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(NCc3cccc(C)c3)nc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-14-6-4-7-16(10-14)13-23-20-12-19(24-15(2)25-20)21(27)26-18-9-5-8-17(11-18)22(28)29-3/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyRWVBILZTDRBZOU-UHFFFAOYSA-N
XLogP3.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109361689
methyl 3-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109365116
methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109368332
methyl 3-[[4-[(3-methylphenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109210371
N-(3-acetylphenyl)-2-methyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109371046
6-(2-methoxyethylamino)-2-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109364699
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
6-(3-methoxypropylamino)-2-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109365060
6-[(2-chlorophenyl)methylamino]-2-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109369971
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
N-(3-acetylphenyl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327646
methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112848978

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate (CID 109368796) is methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(NCc3cccc(C)c3)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is RWVBILZTDRBZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-6-4-7-16(10-14)13-23-20-12-19(24-15(2)25-20)21(27)26-18-9-5-8-17(11-18)22(28)29-3/h4-12H,13H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.74, 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-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109368796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).