methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate

C21H20N4O3 — CID 109255774

IUPACmethyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3C)nc2)cc1
InChIInChI=1S/C21H20N4O3/c1-14-5-3-4-6-16(14)11-22-21-23-12-17(13-24-21)19(26)25-18-9-7-15(8-10-18)20(27)28-2/h3-10,12-13H,11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyURNBZQUAKQRCHN-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.44
Rot. Bonds6

About methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate

methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109255774) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109255774
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3C)nc2)cc1
InChIInChI=1S/C21H20N4O3/c1-14-5-3-4-6-16(14)11-22-21-23-12-17(13-24-21)19(26)25-18-9-7-15(8-10-18)20(27)28-2/h3-10,12-13H,11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyURNBZQUAKQRCHN-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 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109255488
methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109258769
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109257110
methyl 4-[[4-[(2-methylphenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109210134
N-(4-acetylphenyl)-6-[(2-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109155703
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255782
2-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109255765
N-(4-chloro-2-methylphenyl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255747
2-[(2-methoxyphenyl)methylamino]-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109257924
4-methyl-N-[6-[(2-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011554
2-[(2-methylphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)pyrimidine-5-carboxamide
CID 145489207
2-[(2-methoxyphenyl)methylamino]-N-(4-propan-2-yloxyphenyl)pyrimidine-5-carboxamide
CID 109257950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate (CID 109255774) is methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3C)nc2)cc1.
What is the InChIKey of methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is URNBZQUAKQRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-5-3-4-6-16(14)11-22-21-23-12-17(13-24-21)19(26)25-18-9-7-15(8-10-18)20(27)28-2/h3-10,12-13H,11H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate?
methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-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-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109255774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).