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

C22H22N4O3 — CID 109315907

IUPACethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)N(CC)c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-26(18-8-6-5-7-9-18)20(27)19-14-15-23-22(25-19)24-17-12-10-16(11-13-17)21(28)29-4-2/h5-15H,3-4H2,1-2H3,(H,23,24,25)
InChIKeyHTUUQBLDQYPDDE-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.06
Rot. Bonds7

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

ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109315907) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109315907
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)N(CC)c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-26(18-8-6-5-7-9-18)20(27)19-14-15-23-22(25-19)24-17-12-10-16(11-13-17)21(28)29-4-2/h5-15H,3-4H2,1-2H3,(H,23,24,25)
InChIKeyHTUUQBLDQYPDDE-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-(4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109314005
2-(4-acetamidoanilino)-N-ethyl-N-phenylpyrimidine-4-carboxamide
CID 109315894
ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305222
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
N-ethyl-2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313892
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-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
N-ethyl-N-phenyl-2-(quinolin-8-ylamino)pyrimidine-4-carboxamide
CID 109315906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109315907) is ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(C(=O)N(CC)c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is HTUUQBLDQYPDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-26(18-8-6-5-7-9-18)20(27)19-14-15-23-22(25-19)24-17-12-10-16(11-13-17)21(28)29-4-2/h5-15H,3-4H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109315907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).