methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate

C21H20N4O3 — CID 109368332

IUPACmethyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(NCc3ccccc3)nc(C)n2)cc1
InChIInChI=1S/C21H20N4O3/c1-14-23-18(12-19(24-14)22-13-15-6-4-3-5-7-15)20(26)25-17-10-8-16(9-11-17)21(27)28-2/h3-12H,13H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyXBMJROSAZMYDSG-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.44
Rot. Bonds6

About methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109368332) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109368332
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(NCc3ccccc3)nc(C)n2)cc1
InChIInChI=1S/C21H20N4O3/c1-14-23-18(12-19(24-14)22-13-15-6-4-3-5-7-15)20(26)25-17-10-8-16(9-11-17)21(27)28-2/h3-12H,13H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyXBMJROSAZMYDSG-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

6-(benzylamino)-N-(3,4-difluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109368359
methyl 3-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109368796
2-methyl-N-phenyl-6-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109371473
N-(4-ethylphenyl)-2-methyl-6-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109371487
methyl 4-[[6-(benzylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109097311
6-(benzylamino)-N-(2,5-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109368320
6-(benzylamino)-N-(2,3-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109368287
methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 112851328
6-(benzylamino)-N-(2-ethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109368315
6-[(3,4-dimethoxyphenyl)methylamino]-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109372823
2-methyl-N-phenyl-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109373529
6-(benzylamino)-N-(5-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109368304

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109368332) is methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(NCc3ccccc3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is XBMJROSAZMYDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-23-18(12-19(24-14)22-13-15-6-4-3-5-7-15)20(26)25-17-10-8-16(9-11-17)21(27)28-2/h3-12H,13H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[6-(benzylamino)-2-methylpyrimidine-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 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109368332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).