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

C21H20N4O3 — CID 109350619

IUPACmethyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)NCCc3ccccc3)ncn2)cc1
InChIInChI=1S/C21H20N4O3/c1-28-21(27)16-7-9-17(10-8-16)25-19-13-18(23-14-24-19)20(26)22-12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyCUMMCTMJLZZCAL-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.98
Rot. Bonds7

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

methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109350619) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109350619
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)NCCc3ccccc3)ncn2)cc1
InChIInChI=1S/C21H20N4O3/c1-28-21(27)16-7-9-17(10-8-16)25-19-13-18(23-14-24-19)20(26)22-12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyCUMMCTMJLZZCAL-UHFFFAOYSA-N
XLogP2.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-phenylethyl)-6-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109350612
6-(3,4-difluoroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350640
6-(4-acetamidoanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109353616
6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109353612
6-(3-fluoroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350623
6-(2-ethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350581
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078
6-anilino-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-4-carboxamide
CID 109352293
6-(2-methylpropylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109340230
N-benzyl-6-(4-ethylanilino)pyrimidine-4-carboxamide
CID 109346690
methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339364
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109350619) is methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C(=O)NCCc3ccccc3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is CUMMCTMJLZZCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-28-21(27)16-7-9-17(10-8-16)25-19-13-18(23-14-24-19)20(26)22-12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109350619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).