(4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol

C21H23ClN2O2S — CID 7119980

IUPAC(4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESCSC1=N[C@@]2(C[C@H](c3ccccc3Cl)c3ccc(O)cc3O2)CC(C)(C)N1
InChIInChI=1S/C21H23ClN2O2S/c1-20(2)12-21(24-19(23-20)27-3)11-16(14-6-4-5-7-17(14)22)15-9-8-13(25)10-18(15)26-21/h4-10,16,25H,11-12H2,1-3H3,(H,23,24)/t16-,21-/m1/s1
InChIKeyCRBODCHBJXULHB-IIBYNOLFSA-N
MW402.95 g/mol
LogP5.15
Rot. Bonds1

About (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol

(4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (PubChem CID 7119980) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.

Molecular Properties

Compound Name(4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
PubChem CID7119980
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name(4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESCSC1=N[C@@]2(C[C@H](c3ccccc3Cl)c3ccc(O)cc3O2)CC(C)(C)N1
InChIInChI=1S/C21H23ClN2O2S/c1-20(2)12-21(24-19(23-20)27-3)11-16(14-6-4-5-7-17(14)22)15-9-8-13(25)10-18(15)26-21/h4-10,16,25H,11-12H2,1-3H3,(H,23,24)/t16-,21-/m1/s1
InChIKeyCRBODCHBJXULHB-IIBYNOLFSA-N
XLogP5.15
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol with MolForge

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Related Compounds

6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
CID 3252751
(4'S,6R)-4'-(2-chlorophenyl)-7'-hydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 1142235
(4R,4'S)-6,6,8'-trimethyl-4'-(4-methylphenyl)-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
CID 7116406
(4R,4'R)-6,6,8'-trimethyl-4'-(4-methylphenyl)-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
CID 7116407
[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate
CID 3218985
7'-hydroxy-4,4-dimethyl-4'-(4-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 3173235
7'-hydroxy-4,4,5'-trimethyl-4'-(2-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 23857787
(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 983799
3-(2-chlorophenyl)-8,8-dimethyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one
CID 15091271
2-(2-hydroxyphenyl)-2,3,3-trimethyl-4H-chromene-4,7-diol
CID 154140524
spiro[3H-1-benzofuran-2,4'-piperidine]-3,6-diol
CID 105477452
5-chloro-2-methylsulfanyl-1,4-dihydroquinazoline
CID 130012752

Frequently Asked Questions

What is the IUPAC name of (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The IUPAC name of (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (CID 7119980) is (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.
What is the SMILES notation for (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The canonical SMILES for (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is CSC1=N[C@@]2(C[C@H](c3ccccc3Cl)c3ccc(O)cc3O2)CC(C)(C)N1.
What is the InChIKey of (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The InChIKey is CRBODCHBJXULHB-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-20(2)12-21(24-19(23-20)27-3)11-16(14-6-4-5-7-17(14)22)15-9-8-13(25)10-18(15)26-21/h4-10,16,25H,11-12H2,1-3H3,(H,23,24)/t16-,21-/m1/s1.
What are the key properties of (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
(4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol has a molecular weight of 402.95 g/mol, XLogP of 5.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is sourced from PubChem (CID 7119980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).