4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile

C18H17N3O2S — CID 2058386

IUPAC4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile
SMILESC=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC=C
InChIInChI=1S/C18H17N3O2S/c1-4-10-21-17(22)15(12-19)16(20-18(21)24-11-5-2)13-6-8-14(23-3)9-7-13/h4-9H,1-2,10-11H2,3H3
InChIKeyQXOGUJBLFGTMLN-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.25
Rot. Bonds7

About 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2058386) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile
PubChem CID2058386
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile
SMILESC=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC=C
InChIInChI=1S/C18H17N3O2S/c1-4-10-21-17(22)15(12-19)16(20-18(21)24-11-5-2)13-6-8-14(23-3)9-7-13/h4-9H,1-2,10-11H2,3H3
InChIKeyQXOGUJBLFGTMLN-UHFFFAOYSA-N
XLogP3.25
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile (CID 2058386) is 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile is C=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC=C.
What is the InChIKey of 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is QXOGUJBLFGTMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-4-10-21-17(22)15(12-19)16(20-18(21)24-11-5-2)13-6-8-14(23-3)9-7-13/h4-9H,1-2,10-11H2,3H3.
What are the key properties of 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 339.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-oxo-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2058386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).