methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate

C21H20N4O4 — CID 109258060

IUPACmethyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(C(=O)NCc2ccc(OC)cc2)cn1
InChIInChI=1S/C21H20N4O4/c1-28-16-9-7-14(8-10-16)11-22-19(26)15-12-23-21(24-13-15)25-18-6-4-3-5-17(18)20(27)29-2/h3-10,12-13H,11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyMVFNIHBXUPJAKL-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.95
Rot. Bonds7

About methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109258060) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109258060
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(C(=O)NCc2ccc(OC)cc2)cn1
InChIInChI=1S/C21H20N4O4/c1-28-16-9-7-14(8-10-16)11-22-19(26)15-12-23-21(24-13-15)25-18-6-4-3-5-17(18)20(27)29-2/h3-10,12-13H,11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyMVFNIHBXUPJAKL-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262907
2-[(4-methoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256082
methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109306111
2-(2-chloroanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256148
N-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255947
methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109263144
N-[(4-chlorophenyl)methyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109257644
2-acetamido-N-[(4-methoxyphenyl)methyl]benzamide
CID 3350357
2-[benzyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109256748
N-[(4-methylphenyl)methyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109256139
methyl 2-[[5-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109157201
methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109328805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109258060) is methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncc(C(=O)NCc2ccc(OC)cc2)cn1.
What is the InChIKey of methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is MVFNIHBXUPJAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-28-16-9-7-14(8-10-16)11-22-19(26)15-12-23-21(24-13-15)25-18-6-4-3-5-17(18)20(27)29-2/h3-10,12-13H,11H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-methoxyphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109258060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).