2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one

C12H19N3OS — CID 79863172

IUPAC2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one
SMILESCNC1C(Sc2nccc(=O)[nH]2)CCC1(C)C
InChIInChI=1S/C12H19N3OS/c1-12(2)6-4-8(10(12)13-3)17-11-14-7-5-9(16)15-11/h5,7-8,10,13H,4,6H2,1-3H3,(H,14,15,16)
InChIKeyKTGJTXJRXFUALD-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.64
Rot. Bonds3

About 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one

2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 79863172) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID79863172
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one
SMILESCNC1C(Sc2nccc(=O)[nH]2)CCC1(C)C
InChIInChI=1S/C12H19N3OS/c1-12(2)6-4-8(10(12)13-3)17-11-14-7-5-9(16)15-11/h5,7-8,10,13H,4,6H2,1-3H3,(H,14,15,16)
InChIKeyKTGJTXJRXFUALD-UHFFFAOYSA-N
XLogP1.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-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-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one (CID 79863172) is 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one is CNC1C(Sc2nccc(=O)[nH]2)CCC1(C)C.
What is the InChIKey of 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is KTGJTXJRXFUALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(2)6-4-8(10(12)13-3)17-11-14-7-5-9(16)15-11/h5,7-8,10,13H,4,6H2,1-3H3,(H,14,15,16).
What are the key properties of 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one?
2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 253.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 79863172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).