2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C15H20N2OS2 — CID 107384753

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESCC1SCC(c2ncc3c(n2)CCCCC3=O)SC1C
InChIInChI=1S/C15H20N2OS2/c1-9-10(2)20-14(8-19-9)15-16-7-11-12(17-15)5-3-4-6-13(11)18/h7,9-10,14H,3-6,8H2,1-2H3
InChIKeyHUCLMGJLUGBKOG-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.68
Rot. Bonds1

About 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384753) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384753
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESCC1SCC(c2ncc3c(n2)CCCCC3=O)SC1C
InChIInChI=1S/C15H20N2OS2/c1-9-10(2)20-14(8-19-9)15-16-7-11-12(17-15)5-3-4-6-13(11)18/h7,9-10,14H,3-6,8H2,1-2H3
InChIKeyHUCLMGJLUGBKOG-UHFFFAOYSA-N
XLogP3.68
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384753) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is CC1SCC(c2ncc3c(n2)CCCCC3=O)SC1C.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is HUCLMGJLUGBKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-9-10(2)20-14(8-19-9)15-16-7-11-12(17-15)5-3-4-6-13(11)18/h7,9-10,14H,3-6,8H2,1-2H3.
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 308.47 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).