2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile

C21H19N3OS — CID 135510303

IUPAC2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
SMILESC=CCSc1nc(C(C#N)c2cccc3ccccc23)c(CC)c(=O)[nH]1
InChIInChI=1S/C21H19N3OS/c1-3-12-26-21-23-19(15(4-2)20(25)24-21)18(13-22)17-11-7-9-14-8-5-6-10-16(14)17/h3,5-11,18H,1,4,12H2,2H3,(H,23,24,25)
InChIKeyOHQMDACAQDVZLK-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.42
Rot. Bonds6

About 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile

2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile (PubChem CID 135510303) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
PubChem CID135510303
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
SMILESC=CCSc1nc(C(C#N)c2cccc3ccccc23)c(CC)c(=O)[nH]1
InChIInChI=1S/C21H19N3OS/c1-3-12-26-21-23-19(15(4-2)20(25)24-21)18(13-22)17-11-7-9-14-8-5-6-10-16(14)17/h3,5-11,18H,1,4,12H2,2H3,(H,23,24,25)
InChIKeyOHQMDACAQDVZLK-UHFFFAOYSA-N
XLogP4.42
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile with MolForge

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Related Compounds

4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743
4-benzyl-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136086747
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-isopropyl-1H-pyrimidin-6-one
CID 135955975
6-ethyl-2-((naphthalen-1-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135561572

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The IUPAC name of 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile (CID 135510303) is 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The canonical SMILES for 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile is C=CCSc1nc(C(C#N)c2cccc3ccccc23)c(CC)c(=O)[nH]1.
What is the InChIKey of 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The InChIKey is OHQMDACAQDVZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-3-12-26-21-23-19(15(4-2)20(25)24-21)18(13-22)17-11-7-9-14-8-5-6-10-16(14)17/h3,5-11,18H,1,4,12H2,2H3,(H,23,24,25).
What are the key properties of 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile has a molecular weight of 361.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 135510303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).