5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol

C24H28N2O2S — CID 3499289

IUPAC5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESC=CCSC1=NC2(CC(c3ccccc3)c3c(C)cc(O)cc3O2)CC(C)(C)N1
InChIInChI=1S/C24H28N2O2S/c1-5-11-29-22-25-23(3,4)15-24(26-22)14-19(17-9-7-6-8-10-17)21-16(2)12-18(27)13-20(21)28-24/h5-10,12-13,19,27H,1,11,14-15H2,2-4H3,(H,25,26)
InChIKeyUPCQMQBWSIQPAJ-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.36
Rot. Bonds3

About 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol

5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (PubChem CID 3499289) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.

Molecular Properties

Compound Name5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
PubChem CID3499289
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESC=CCSC1=NC2(CC(c3ccccc3)c3c(C)cc(O)cc3O2)CC(C)(C)N1
InChIInChI=1S/C24H28N2O2S/c1-5-11-29-22-25-23(3,4)15-24(26-22)14-19(17-9-7-6-8-10-17)21-16(2)12-18(27)13-20(21)28-24/h5-10,12-13,19,27H,1,11,14-15H2,2-4H3,(H,25,26)
InChIKeyUPCQMQBWSIQPAJ-UHFFFAOYSA-N
XLogP5.36
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The IUPAC name of 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (CID 3499289) is 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.
What is the SMILES notation for 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The canonical SMILES for 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is C=CCSC1=NC2(CC(c3ccccc3)c3c(C)cc(O)cc3O2)CC(C)(C)N1.
What is the InChIKey of 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The InChIKey is UPCQMQBWSIQPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-5-11-29-22-25-23(3,4)15-24(26-22)14-19(17-9-7-6-8-10-17)21-16(2)12-18(27)13-20(21)28-24/h5-10,12-13,19,27H,1,11,14-15H2,2-4H3,(H,25,26).
What are the key properties of 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol has a molecular weight of 408.57 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5',6,6-trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is sourced from PubChem (CID 3499289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).