2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one

C26H23N2OPS — CID 3490547

IUPAC2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one
SMILESC=CCSC1=NC(C)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N2OPS/c1-3-19-31-26-24(25(29)27-20(2)28-26)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h3-18H,1,19H2,2H3
InChIKeyPKLBJIGBMDIDNG-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.43
Rot. Bonds5

About 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one

2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one (PubChem CID 3490547) has the molecular formula C26H23N2OPS and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one
PubChem CID3490547
Molecular FormulaC26H23N2OPS
Molecular Weight442.52 g/mol
Exact Mass442.13
IUPAC Name2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one
SMILESC=CCSC1=NC(C)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N2OPS/c1-3-19-31-26-24(25(29)27-20(2)28-26)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h3-18H,1,19H2,2H3
InChIKeyPKLBJIGBMDIDNG-UHFFFAOYSA-N
XLogP4.43
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one
CID 6385639
4-cinnamylidene-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923217
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
2,3-bis(prop-2-enylsulfanyl)quinoxaline
CID 51350473
1-ethenyl-2-prop-2-enylsulfanylbenzene
CID 69409682
1,3-diethyl-5-(triphenyl-λ5-phosphanylidene)-1,3-diazinane-2,4,6-trione
CID 4068034
5-methyl-2-prop-2-enylsulfanylaniline
CID 43302273
N-[1-(4-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448738
4-[(5-methylthiophen-2-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922980
2-methyl-5-prop-2-enylsulfanyl-4H-imidazole
CID 157141455
1-phenyl-N-[(2-prop-2-enylsulfanylphenyl)methyl]methanamine
CID 24805522
1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline
CID 12746228

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one?
The IUPAC name of 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one (CID 3490547) is 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one.
What is the SMILES notation for 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one?
The canonical SMILES for 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one is C=CCSC1=NC(C)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one?
The InChIKey is PKLBJIGBMDIDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2OPS/c1-3-19-31-26-24(25(29)27-20(2)28-26)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h3-18H,1,19H2,2H3.
What are the key properties of 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one?
2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one has a molecular weight of 442.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-prop-2-enylsulfanyl-5-(triphenyl-λ5-phosphanylidene)pyrimidin-4-one is sourced from PubChem (CID 3490547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).