ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C22H22N4O3 — CID 109305222

IUPACethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-21(28)17-9-11-18(12-10-17)24-22-23-14-13-19(25-22)20(27)26(2)15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3,(H,23,24,25)
InChIKeyFJWPSUKQXGLOOB-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.67
Rot. Bonds7

About ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109305222) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109305222
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-21(28)17-9-11-18(12-10-17)24-22-23-14-13-19(25-22)20(27)26(2)15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3,(H,23,24,25)
InChIKeyFJWPSUKQXGLOOB-UHFFFAOYSA-N
XLogP3.67
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109305157
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315907
N-benzyl-N-methyl-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109305156
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
N-benzyl-2-(2-ethyl-6-methylanilino)-N-methylpyrimidine-4-carboxamide
CID 109305170
N-benzyl-2-(2,3-dimethylanilino)-N-methylpyrimidine-4-carboxamide
CID 109305166
N-benzyl-N-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109296718
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317585
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109305222) is ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(C(=O)N(C)Cc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is FJWPSUKQXGLOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-29-21(28)17-9-11-18(12-10-17)24-22-23-14-13-19(25-22)20(27)26(2)15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109305222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).