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

C23H26N2O2S — CID 3486121

IUPAC6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
SMILESC=CCSC1=NC2(CC(c3ccccc3)Oc3cc(O)ccc32)CC(C)(C)N1
InChIInChI=1S/C23H26N2O2S/c1-4-12-28-21-24-22(2,3)15-23(25-21)14-20(16-8-6-5-7-9-16)27-19-13-17(26)10-11-18(19)23/h4-11,13,20,26H,1,12,14-15H2,2-3H3,(H,24,25)
InChIKeyPEDQZAYYCYICDC-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.16
Rot. Bonds3

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

6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol (PubChem CID 3486121) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol.

Molecular Properties

Compound Name6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
PubChem CID3486121
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
SMILESC=CCSC1=NC2(CC(c3ccccc3)Oc3cc(O)ccc32)CC(C)(C)N1
InChIInChI=1S/C23H26N2O2S/c1-4-12-28-21-24-22(2,3)15-23(25-21)14-20(16-8-6-5-7-9-16)27-19-13-17(26)10-11-18(19)23/h4-11,13,20,26H,1,12,14-15H2,2-3H3,(H,24,25)
InChIKeyPEDQZAYYCYICDC-UHFFFAOYSA-N
XLogP5.16
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.16
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 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The IUPAC name of 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol (CID 3486121) is 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol.
What is the SMILES notation for 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The canonical SMILES for 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol is C=CCSC1=NC2(CC(c3ccccc3)Oc3cc(O)ccc32)CC(C)(C)N1.
What is the InChIKey of 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The InChIKey is PEDQZAYYCYICDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-4-12-28-21-24-22(2,3)15-23(25-21)14-20(16-8-6-5-7-9-16)27-19-13-17(26)10-11-18(19)23/h4-11,13,20,26H,1,12,14-15H2,2-3H3,(H,24,25).
What are the key properties of 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol has a molecular weight of 394.54 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol is sourced from PubChem (CID 3486121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).