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

C23H28N2O3S — CID 3175113

IUPAC4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESCOc1ccc(C2CC3(CC(C)(C)NC(SC)=N3)Oc3cc(O)cc(C)c32)cc1
InChIInChI=1S/C23H28N2O3S/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)
InChIKeyAUXILRFLUXGQNZ-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.81
Rot. Bonds2

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

4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (PubChem CID 3175113) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 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.

Molecular Properties

Compound Name4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
PubChem CID3175113
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESCOc1ccc(C2CC3(CC(C)(C)NC(SC)=N3)Oc3cc(O)cc(C)c32)cc1
InChIInChI=1S/C23H28N2O3S/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)
InChIKeyAUXILRFLUXGQNZ-UHFFFAOYSA-N
XLogP4.81
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (CID 3175113) is 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.
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?
The canonical SMILES for 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is COc1ccc(C2CC3(CC(C)(C)NC(SC)=N3)Oc3cc(O)cc(C)c32)cc1.
What is the InChIKey of 4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The InChIKey is AUXILRFLUXGQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/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).
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?
4'-(4-methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol has a molecular weight of 412.56 g/mol, XLogP of 4.81, 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 is sourced from PubChem (CID 3175113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).