ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H21N3O3 — CID 5461467

IUPACethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(C#N)cc1
InChIInChI=1S/C22H21N3O3/c1-2-28-21(26)19-18(13-10-15-6-4-3-5-7-15)24-22(27)25-20(19)17-11-8-16(14-23)9-12-17/h3-9,11-12,20H,2,10,13H2,1H3,(H2,24,25,27)
InChIKeyASQFKZOIBQVSCC-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.36
Rot. Bonds6

About ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5461467) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5461467
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(C#N)cc1
InChIInChI=1S/C22H21N3O3/c1-2-28-21(26)19-18(13-10-15-6-4-3-5-7-15)24-22(27)25-20(19)17-11-8-16(14-23)9-12-17/h3-9,11-12,20H,2,10,13H2,1H3,(H2,24,25,27)
InChIKeyASQFKZOIBQVSCC-UHFFFAOYSA-N
XLogP3.36
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5461467) is ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ASQFKZOIBQVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-28-21(26)19-18(13-10-15-6-4-3-5-7-15)24-22(27)25-20(19)17-11-8-16(14-23)9-12-17/h3-9,11-12,20H,2,10,13H2,1H3,(H2,24,25,27).
What are the key properties of ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5461467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).