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

C21H20N4O4 — CID 109358989

IUPACmethyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOc1ccccc1Nc1cc(C(=O)Nc2cccc(C(=O)OC)c2)ncn1
InChIInChI=1S/C21H20N4O4/c1-3-29-18-10-5-4-9-16(18)25-19-12-17(22-13-23-19)20(26)24-15-8-6-7-14(11-15)21(27)28-2/h4-13H,3H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyUXLLPSQGPRAKDH-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.66
Rot. Bonds7

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

methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109358989) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109358989
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOc1ccccc1Nc1cc(C(=O)Nc2cccc(C(=O)OC)c2)ncn1
InChIInChI=1S/C21H20N4O4/c1-3-29-18-10-5-4-9-16(18)25-19-12-17(22-13-23-19)20(26)24-15-8-6-7-14(11-15)21(27)28-2/h4-13H,3H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyUXLLPSQGPRAKDH-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyanophenyl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358999
6-(2-ethoxyanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358001
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
N-(3,4-difluorophenyl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109359004
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358994
methyl 3-[[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348921
N-(3-fluorophenyl)-6-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109358715
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
methyl 2-[[6-[(3-methoxyphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358852
N-(3-acetylphenyl)-5-(2-ethoxyanilino)pyridine-2-carboxamide
CID 109199996

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109358989) is methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate is CCOc1ccccc1Nc1cc(C(=O)Nc2cccc(C(=O)OC)c2)ncn1.
What is the InChIKey of methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is UXLLPSQGPRAKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-18-10-5-4-9-16(18)25-19-12-17(22-13-23-19)20(26)24-15-8-6-7-14(11-15)21(27)28-2/h4-13H,3H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.66, 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-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109358989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).