2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one

C11H17N3OS — CID 64717596

IUPAC2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one
SMILESCNC1CCCC(Sc2nccc(=O)[nH]2)C1
InChIInChI=1S/C11H17N3OS/c1-12-8-3-2-4-9(7-8)16-11-13-6-5-10(15)14-11/h5-6,8-9,12H,2-4,7H2,1H3,(H,13,14,15)
InChIKeyFFYORLBHPMAWFU-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.39
Rot. Bonds3

About 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one

2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 64717596) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID64717596
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one
SMILESCNC1CCCC(Sc2nccc(=O)[nH]2)C1
InChIInChI=1S/C11H17N3OS/c1-12-8-3-2-4-9(7-8)16-11-13-6-5-10(15)14-11/h5-6,8-9,12H,2-4,7H2,1H3,(H,13,14,15)
InChIKeyFFYORLBHPMAWFU-UHFFFAOYSA-N
XLogP1.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one (CID 64717596) is 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one is CNC1CCCC(Sc2nccc(=O)[nH]2)C1.
What is the InChIKey of 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is FFYORLBHPMAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-12-8-3-2-4-9(7-8)16-11-13-6-5-10(15)14-11/h5-6,8-9,12H,2-4,7H2,1H3,(H,13,14,15).
What are the key properties of 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one?
2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 239.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)cyclohexyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64717596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).