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

C21H20N4O4 — CID 109348921

IUPACmethyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(NCc3ccccc3OC)ncn2)c1
InChIInChI=1S/C21H20N4O4/c1-28-18-9-4-3-6-15(18)12-22-19-11-17(23-13-24-19)20(26)25-16-8-5-7-14(10-16)21(27)29-2/h3-11,13H,12H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyXIBGPYGZGQBJOV-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.14
Rot. Bonds7

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

methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109348921) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109348921
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(NCc3ccccc3OC)ncn2)c1
InChIInChI=1S/C21H20N4O4/c1-28-18-9-4-3-6-15(18)12-22-19-11-17(23-13-24-19)20(26)25-16-8-5-7-14(10-16)21(27)29-2/h3-11,13H,12H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyXIBGPYGZGQBJOV-UHFFFAOYSA-N
XLogP3.14
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346873
N-(3-fluorophenyl)-6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348924
methyl 3-[[2-[(2-methoxyphenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109171161
N-(3-chlorophenyl)-6-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109351198
N-(4-chloro-2-methylphenyl)-6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348899
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
6-[(2-methoxyphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109348842
6-(3-acetamidoanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349018
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
N-(3-methylphenyl)-6-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109346825
N-(3,5-dimethylphenyl)-6-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109351185

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate (CID 109348921) is methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(NCc3ccccc3OC)ncn2)c1.
What is the InChIKey of methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is XIBGPYGZGQBJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-28-18-9-4-3-6-15(18)12-22-19-11-17(23-13-24-19)20(26)25-16-8-5-7-14(10-16)21(27)29-2/h3-11,13H,12H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109348921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).