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

C21H20N4O3 — CID 109304143

IUPACmethyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)NCc3ccccc3C)n2)c1
InChIInChI=1S/C21H20N4O3/c1-14-6-3-4-7-16(14)13-23-19(26)18-10-11-22-21(25-18)24-17-9-5-8-15(12-17)20(27)28-2/h3-12H,13H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyIRLOGURJOFORBY-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.25
Rot. Bonds6

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

methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109304143) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109304143
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)NCc3ccccc3C)n2)c1
InChIInChI=1S/C21H20N4O3/c1-14-6-3-4-7-16(14)13-23-19(26)18-10-11-22-21(25-18)24-17-9-5-8-15(12-17)20(27)28-2/h3-12H,13H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyIRLOGURJOFORBY-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
2-(4-methoxyanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304126
methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109307412
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109368691
2-(3-chloro-4-methylanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304118
2-(3-chloro-4-methoxyanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304121
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305468
methyl 3-[[4-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314939
methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109308533
N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109304137
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109304143) is methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(C(=O)NCc3ccccc3C)n2)c1.
What is the InChIKey of methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is IRLOGURJOFORBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-6-3-4-7-16(14)13-23-19(26)18-10-11-22-21(25-18)24-17-9-5-8-15(12-17)20(27)28-2/h3-12H,13H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109304143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).