2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C15H19N5OS — CID 172593158

IUPAC2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCN1CC(n2cncc2CSc2nc3c(c(=O)[nH]2)CCC3)C1
InChIInChI=1S/C15H19N5OS/c1-19-6-11(7-19)20-9-16-5-10(20)8-22-15-17-13-4-2-3-12(13)14(21)18-15/h5,9,11H,2-4,6-8H2,1H3,(H,17,18,21)
InChIKeyNANAPZMSSDASIR-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.23
Rot. Bonds4

About 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593158) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593158
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCN1CC(n2cncc2CSc2nc3c(c(=O)[nH]2)CCC3)C1
InChIInChI=1S/C15H19N5OS/c1-19-6-11(7-19)20-9-16-5-10(20)8-22-15-17-13-4-2-3-12(13)14(21)18-15/h5,9,11H,2-4,6-8H2,1H3,(H,17,18,21)
InChIKeyNANAPZMSSDASIR-UHFFFAOYSA-N
XLogP1.23
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-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-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593158) is 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CN1CC(n2cncc2CSc2nc3c(c(=O)[nH]2)CCC3)C1.
What is the InChIKey of 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is NANAPZMSSDASIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-19-6-11(7-19)20-9-16-5-10(20)8-22-15-17-13-4-2-3-12(13)14(21)18-15/h5,9,11H,2-4,6-8H2,1H3,(H,17,18,21).
What are the key properties of 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 317.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methylazetidin-3-yl)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).