4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide

C23H29IN2O3S — CID 12004727

IUPAC4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide
SMILESCOc1ccc(C2CC3(CC(C)(C)NC(SC)=N3)Oc3cc(O)cc(C)c32)cc1.I
InChIInChI=1S/C23H28N2O3S.HI/c1-14-10-16(26)11-19-20(14)18(15-6-8-17(27-4)9-7-15)12-23(28-19)13-22(2,3)24-21(25-23)29-5;/h6-11,18,26H,12-13H2,1-5H3,(H,24,25);1H
InChIKeyZLJGGCNGCSPPSN-UHFFFAOYSA-N
MW540.47 g/mol
LogP5.43
Rot. Bonds2

About 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide

4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide (PubChem CID 12004727) has the molecular formula C23H29IN2O3S and a molecular weight of 540.47 g/mol. Its IUPAC name is 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide.

Molecular Properties

Compound Name4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide
PubChem CID12004727
Molecular FormulaC23H29IN2O3S
Molecular Weight540.47 g/mol
Exact Mass540.09
IUPAC Name4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide
SMILESCOc1ccc(C2CC3(CC(C)(C)NC(SC)=N3)Oc3cc(O)cc(C)c32)cc1.I
InChIInChI=1S/C23H28N2O3S.HI/c1-14-10-16(26)11-19-20(14)18(15-6-8-17(27-4)9-7-15)12-23(28-19)13-22(2,3)24-21(25-23)29-5;/h6-11,18,26H,12-13H2,1-5H3,(H,24,25);1H
InChIKeyZLJGGCNGCSPPSN-UHFFFAOYSA-N
XLogP5.43
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide?
The IUPAC name of 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide (CID 12004727) is 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide.
What is the SMILES notation for 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide?
The canonical SMILES for 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide is COc1ccc(C2CC3(CC(C)(C)NC(SC)=N3)Oc3cc(O)cc(C)c32)cc1.I.
What is the InChIKey of 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide?
The InChIKey is ZLJGGCNGCSPPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S.HI/c1-14-10-16(26)11-19-20(14)18(15-6-8-17(27-4)9-7-15)12-23(28-19)13-22(2,3)24-21(25-23)29-5;/h6-11,18,26H,12-13H2,1-5H3,(H,24,25);1H.
What are the key properties of 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide?
4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide is sourced from PubChem (CID 12004727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).