methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate

C21H20N4O3 — CID 109347849

IUPACmethyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(N(C)Cc3ccccc3)ncn2)c1
InChIInChI=1S/C21H20N4O3/c1-25(13-15-7-4-3-5-8-15)19-12-18(22-14-23-19)20(26)24-17-10-6-9-16(11-17)21(27)28-2/h3-12,14H,13H2,1-2H3,(H,24,26)
InChIKeyPDNJYKYGNOKLFS-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.15
Rot. Bonds6

About methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate

methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109347849) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109347849
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(N(C)Cc3ccccc3)ncn2)c1
InChIInChI=1S/C21H20N4O3/c1-25(13-15-7-4-3-5-8-15)19-12-18(22-14-23-19)20(26)24-17-10-6-9-16(11-17)21(27)28-2/h3-12,14H,13H2,1-2H3,(H,24,26)
InChIKeyPDNJYKYGNOKLFS-UHFFFAOYSA-N
XLogP3.15
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109351611
6-[benzyl(methyl)amino]-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109347875
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-(pyrimidine-4-carbonylamino)benzoate
CID 110699213
N-(3-acetylphenyl)-6-(diethylamino)pyrimidine-4-carboxamide
CID 109353333
N-(3-methoxyphenyl)-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109356373
methyl 3-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346873
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348921
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
methyl 3-[[5-[benzyl(ethyl)amino]pyridine-3-carbonyl]amino]benzoate
CID 109234896

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate (CID 109347849) is methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(N(C)Cc3ccccc3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is PDNJYKYGNOKLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-25(13-15-7-4-3-5-8-15)19-12-18(22-14-23-19)20(26)24-17-10-6-9-16(11-17)21(27)28-2/h3-12,14H,13H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109347849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).