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

C21H20N4O3 — CID 109346993

IUPACmethyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)NCc2ccccc2C)ncn1
InChIInChI=1S/C21H20N4O3/c1-14-7-3-4-8-15(14)12-22-20(26)18-11-19(24-13-23-18)25-17-10-6-5-9-16(17)21(27)28-2/h3-11,13H,12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyFAGHAOVCMBHFDM-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.25
Rot. Bonds6

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

methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109346993) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109346993
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)NCc2ccccc2C)ncn1
InChIInChI=1S/C21H20N4O3/c1-14-7-3-4-8-15(14)12-22-20(26)18-11-19(24-13-23-18)25-17-10-6-5-9-16(17)21(27)28-2/h3-11,13H,12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyFAGHAOVCMBHFDM-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-(3,4-dimethylanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346955
ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109347005
6-(4-bromoanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346974
6-[(5-methyl-1,2-oxazol-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347017
N-[(2-chlorophenyl)methyl]-6-(2,3-dimethylanilino)pyrimidine-4-carboxamide
CID 109348624
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
6-(2,4-dimethylanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109348977
methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109356166
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369728
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
methyl 2-[[6-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109342715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109346993) is methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C(=O)NCc2ccccc2C)ncn1.
What is the InChIKey of methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is FAGHAOVCMBHFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-7-3-4-8-15(14)12-22-20(26)18-11-19(24-13-23-18)25-17-10-6-5-9-16(17)21(27)28-2/h3-11,13H,12H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109346993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).