ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C22H22N4O3 — CID 109256458

IUPACethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(C(=O)NC(C)c3ccccc3)cn2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-21(28)17-9-11-19(12-10-17)26-22-23-13-18(14-24-22)20(27)25-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyDPNZVAPBUOZOMT-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.89
Rot. Bonds7

About ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate

ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109256458) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109256458
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(C(=O)NC(C)c3ccccc3)cn2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-21(28)17-9-11-19(12-10-17)26-22-23-13-18(14-24-22)20(27)25-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyDPNZVAPBUOZOMT-UHFFFAOYSA-N
XLogP3.89
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109255349
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
2-(3-chloro-4-methylanilino)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256422
2-(3,4-difluoroanilino)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256475
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
N-(1-phenylethyl)-2-(2,4,6-trimethylanilino)pyrimidine-5-carboxamide
CID 109256409
N-butan-2-yl-2-(4-phenoxyanilino)pyrimidine-5-carboxamide
CID 109248974
2-(3-methylbutylamino)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256382
ethyl 6-(2-phenylpropylamino)pyridine-3-carboxylate
CID 115578365
ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109265855
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109256458) is ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncc(C(=O)NC(C)c3ccccc3)cn2)cc1.
What is the InChIKey of ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is DPNZVAPBUOZOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-29-21(28)17-9-11-19(12-10-17)26-22-23-13-18(14-24-22)20(27)25-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109256458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).