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

C21H20N4O3 — CID 109335183

IUPACmethyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-4-8-16(9-5-13)23-19(26)18-12-14(2)22-21(25-18)24-17-10-6-15(7-11-17)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyJDOBKIHXCGQMBG-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.88
Rot. Bonds5

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

methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109335183) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109335183
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-4-8-16(9-5-13)23-19(26)18-12-14(2)22-21(25-18)24-17-10-6-15(7-11-17)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyJDOBKIHXCGQMBG-UHFFFAOYSA-N
XLogP3.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335692
methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337055
2-(4-bromoanilino)-6-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109335162
methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332677
methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320941
2-(4-ethoxyanilino)-6-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109335167
6-methyl-N-(4-methylphenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109335176
methyl 2-(4-acetamidoanilino)-6-methylpyrimidine-4-carboxylate
CID 71689112
methyl 4-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322233
2-anilino-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334565
2-(4-acetylanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109335183) is methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is JDOBKIHXCGQMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-4-8-16(9-5-13)23-19(26)18-12-14(2)22-21(25-18)24-17-10-6-15(7-11-17)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109335183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).