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

C15H15N3O3 — CID 91540393

IUPACethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)NC1c1cccc(C#N)c1
InChIInChI=1S/C15H15N3O3/c1-3-21-14(19)12-9(2)17-15(20)18-13(12)11-6-4-5-10(7-11)8-16/h4-7,12-13H,3H2,1-2H3,(H,18,20)
InChIKeyZABZWBDIYVICQH-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.96
Rot. Bonds3

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

ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91540393) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91540393
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Nameethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)NC1c1cccc(C#N)c1
InChIInChI=1S/C15H15N3O3/c1-3-21-14(19)12-9(2)17-15(20)18-13(12)11-6-4-5-10(7-11)8-16/h4-7,12-13H,3H2,1-2H3,(H,18,20)
InChIKeyZABZWBDIYVICQH-UHFFFAOYSA-N
XLogP1.96
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980
ethyl (4S,5R,6S)-6-(3-cyanophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 53322139
2-phenoxyethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921416
ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 57110055
(3-cyanophenyl)methyl 6-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91460347
2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921268
propyl 6-(4-ethoxy-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921257

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91540393) is ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=O)NC1c1cccc(C#N)c1.
What is the InChIKey of ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZABZWBDIYVICQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-3-21-14(19)12-9(2)17-15(20)18-13(12)11-6-4-5-10(7-11)8-16/h4-7,12-13H,3H2,1-2H3,(H,18,20).
What are the key properties of ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91540393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).