2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one

C11H19N3OS — CID 64611346

IUPAC2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one
SMILESCNC(C)CCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C11H19N3OS/c1-9(12-2)5-3-4-8-16-11-13-7-6-10(15)14-11/h6-7,9,12H,3-5,8H2,1-2H3,(H,13,14,15)
InChIKeyXNBCUUZMKSFAOH-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.64
Rot. Bonds7

About 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one

2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 64611346) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one
PubChem CID64611346
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one
SMILESCNC(C)CCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C11H19N3OS/c1-9(12-2)5-3-4-8-16-11-13-7-6-10(15)14-11/h6-7,9,12H,3-5,8H2,1-2H3,(H,13,14,15)
InChIKeyXNBCUUZMKSFAOH-UHFFFAOYSA-N
XLogP1.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-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-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one (CID 64611346) is 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one is CNC(C)CCCCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XNBCUUZMKSFAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-9(12-2)5-3-4-8-16-11-13-7-6-10(15)14-11/h6-7,9,12H,3-5,8H2,1-2H3,(H,13,14,15).
What are the key properties of 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one?
2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 241.36 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylamino)hexylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 64611346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).