6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol

C21H24N2O2S — CID 631873

IUPAC6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
SMILESCSC1=NC2(CC(c3ccccc3)Oc3cc(O)ccc32)CC(C)(C)N1
InChIInChI=1S/C21H24N2O2S/c1-20(2)13-21(23-19(22-20)26-3)12-18(14-7-5-4-6-8-14)25-17-11-15(24)9-10-16(17)21/h4-11,18,24H,12-13H2,1-3H3,(H,22,23)
InChIKeyIKQVAWAYEBGDCK-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.60
Rot. Bonds1

About 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol

6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol (PubChem CID 631873) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol.

Molecular Properties

Compound Name6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
PubChem CID631873
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
SMILESCSC1=NC2(CC(c3ccccc3)Oc3cc(O)ccc32)CC(C)(C)N1
InChIInChI=1S/C21H24N2O2S/c1-20(2)13-21(23-19(22-20)26-3)12-18(14-7-5-4-6-8-14)25-17-11-15(24)9-10-16(17)21/h4-11,18,24H,12-13H2,1-3H3,(H,22,23)
InChIKeyIKQVAWAYEBGDCK-UHFFFAOYSA-N
XLogP4.60
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol with MolForge

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Related Compounds

4'-(4-Methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol;hydroiodide
CID 12004727
4,4-Dimethyl-8-phenyl-2-thioxospiro[1,3-diazaperhydroine-6,4'-chromane]-13-ol
CID 4539271
4'-(4-Methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
CID 3175113
4',4'-dimethyl-7-hydroxy-2-phenyl-3',4',5',6'-tetrahydrospiro(chromane-4,6'-pyrimidine)-2'(1'H)-one
CID 3806579
5',6,6-Trimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
CID 3499289
6',6'-dimethyl-4-phenyl-2'-(prop-2-en-1-ylsulfanyl)-3,4,5',6'-tetrahydro-3'H-spiro[chromene-2,4'-pyrimidine]-7,8-diol
CID 3912196
4'-(4-Methoxyphenyl)-6,6,8'-trimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
CID 3175112
4,4-Dimethyl-8-phenyl-2-prop-2-enylthiospiro[3,4,5,6-tetrahydropyrimidine-6,4'-chromane]-13-ol
CID 3486121
2-(Allylsulfanyl)-2-bromo-4,4-dimethyl-2'-phenyl-1,2,3,4,5,6-hexahydrospiro[pyrimidine-6,4'-chroman-7-ol]
CID 4249115
6'-Chloro-2'-(2-chlorophenyl)-6,6-dimethyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol
CID 5165266
9-Phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraen-5-ol;hydrochloride
CID 12460676
4'-(4-Methoxyphenyl)-5',6,6-trimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol iodide
CID 53347321

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The IUPAC name of 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol (CID 631873) is 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol.
What is the SMILES notation for 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The canonical SMILES for 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol is CSC1=NC2(CC(c3ccccc3)Oc3cc(O)ccc32)CC(C)(C)N1.
What is the InChIKey of 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
The InChIKey is IKQVAWAYEBGDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-20(2)13-21(23-19(22-20)26-3)12-18(14-7-5-4-6-8-14)25-17-11-15(24)9-10-16(17)21/h4-11,18,24H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol?
6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol has a molecular weight of 368.50 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-methylsulfanyl-2'-phenylspiro[1,5-dihydropyrimidine-4,4'-2,3-dihydrochromene]-7'-ol is sourced from PubChem (CID 631873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).