4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol

C25H30N2O3S — CID 3175112

IUPAC4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESC=CCSC1=NC2(CC(c3ccc(OC)cc3)c3ccc(O)c(C)c3O2)CC(C)(C)N1
InChIInChI=1S/C25H30N2O3S/c1-6-13-31-23-26-24(3,4)15-25(27-23)14-20(17-7-9-18(29-5)10-8-17)19-11-12-21(28)16(2)22(19)30-25/h6-12,20,28H,1,13-15H2,2-5H3,(H,26,27)
InChIKeyRYQIQTFWSRHYSV-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.37
Rot. Bonds4

About 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol

4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (PubChem CID 3175112) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.

Molecular Properties

Compound Name4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
PubChem CID3175112
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESC=CCSC1=NC2(CC(c3ccc(OC)cc3)c3ccc(O)c(C)c3O2)CC(C)(C)N1
InChIInChI=1S/C25H30N2O3S/c1-6-13-31-23-26-24(3,4)15-25(27-23)14-20(17-7-9-18(29-5)10-8-17)19-11-12-21(28)16(2)22(19)30-25/h6-12,20,28H,1,13-15H2,2-5H3,(H,26,27)
InChIKeyRYQIQTFWSRHYSV-UHFFFAOYSA-N
XLogP5.37
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The IUPAC name of 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (CID 3175112) is 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.
What is the SMILES notation for 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The canonical SMILES for 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is C=CCSC1=NC2(CC(c3ccc(OC)cc3)c3ccc(O)c(C)c3O2)CC(C)(C)N1.
What is the InChIKey of 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The InChIKey is RYQIQTFWSRHYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-6-13-31-23-26-24(3,4)15-25(27-23)14-20(17-7-9-18(29-5)10-8-17)19-11-12-21(28)16(2)22(19)30-25/h6-12,20,28H,1,13-15H2,2-5H3,(H,26,27).
What are the key properties of 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol has a molecular weight of 438.59 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is sourced from PubChem (CID 3175112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).