4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile

C15H13N3O2S — CID 135410342

IUPAC4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCSc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H13N3O2S/c1-3-7-21-15-17-13(12(9-16)14(19)18-15)10-5-4-6-11(8-10)20-2/h3-6,8H,1,7H2,2H3,(H,17,18,19)
InChIKeyNPAVQKOIRTUGON-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.60
Rot. Bonds5

About 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile

4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135410342) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
PubChem CID135410342
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCSc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H13N3O2S/c1-3-7-21-15-17-13(12(9-16)14(19)18-15)10-5-4-6-11(8-10)20-2/h3-6,8H,1,7H2,2H3,(H,17,18,19)
InChIKeyNPAVQKOIRTUGON-UHFFFAOYSA-N
XLogP2.60
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 135438809
CID 135438809
CID 136086744
CID 136086744
CID 625240
CID 625240
CID 669435
CID 669435
CID 135907759
CID 135907759
CID 135478115
CID 135478115
CID 168269073
CID 168269073
CID 168272007
CID 168272007
CID 168275223
CID 168275223
CID 168287651
CID 168287651
CID 135448681
CID 135448681
CID 748012
CID 748012

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile (CID 135410342) is 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile is C=CCSc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is NPAVQKOIRTUGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-3-7-21-15-17-13(12(9-16)14(19)18-15)10-5-4-6-11(8-10)20-2/h3-6,8H,1,7H2,2H3,(H,17,18,19).
What are the key properties of 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile?
4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 299.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135410342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).