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

C21H23ClN2O2S — CID 3252751

IUPAC6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESCSC1=NC2(CC(c3ccccc3)c3cc(Cl)c(O)cc3O2)CC(C)(C)N1
InChIInChI=1S/C21H23ClN2O2S/c1-20(2)12-21(24-19(23-20)27-3)11-15(13-7-5-4-6-8-13)14-9-16(22)17(25)10-18(14)26-21/h4-10,15,25H,11-12H2,1-3H3,(H,23,24)
InChIKeyDSDFSXFVDPCKMS-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.15
Rot. Bonds1

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

6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (PubChem CID 3252751) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.

Molecular Properties

Compound Name6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
PubChem CID3252751
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
SMILESCSC1=NC2(CC(c3ccccc3)c3cc(Cl)c(O)cc3O2)CC(C)(C)N1
InChIInChI=1S/C21H23ClN2O2S/c1-20(2)12-21(24-19(23-20)27-3)11-15(13-7-5-4-6-8-13)14-9-16(22)17(25)10-18(14)26-21/h4-10,15,25H,11-12H2,1-3H3,(H,23,24)
InChIKeyDSDFSXFVDPCKMS-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The IUPAC name of 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol (CID 3252751) is 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol.
What is the SMILES notation for 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The canonical SMILES for 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is CSC1=NC2(CC(c3ccccc3)c3cc(Cl)c(O)cc3O2)CC(C)(C)N1.
What is the InChIKey of 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
The InChIKey is DSDFSXFVDPCKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-20(2)12-21(24-19(23-20)27-3)11-15(13-7-5-4-6-8-13)14-9-16(22)17(25)10-18(14)26-21/h4-10,15,25H,11-12H2,1-3H3,(H,23,24).
What are the key properties of 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol?
6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[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 6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol is sourced from PubChem (CID 3252751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).