2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one

C11H17N3OS — CID 64610726

IUPAC2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one
SMILESNC1CCCCCC1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c12-8-4-2-1-3-5-9(8)16-11-13-7-6-10(15)14-11/h6-9H,1-5,12H2,(H,13,14,15)
InChIKeyBDGUDLUXDQYXJR-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.52
Rot. Bonds2

About 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one

2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 64610726) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID64610726
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one
SMILESNC1CCCCCC1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c12-8-4-2-1-3-5-9(8)16-11-13-7-6-10(15)14-11/h6-9H,1-5,12H2,(H,13,14,15)
InChIKeyBDGUDLUXDQYXJR-UHFFFAOYSA-N
XLogP1.52
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2364724
2-hexylsulfanyl-1H-pyrimidin-6-one
CID 15549641
2-decylsulfanyl-1H-pyrimidin-6-one
CID 23239691
2-dodecylsulfanyl-1H-pyrimidin-6-one
CID 101676828
2-(Heptylsulfanyl)pyrimidin-4-ol
CID 1911538
2-(6-ethenylsulfanylhexylsulfanyl)-1H-pyrimidin-6-one
CID 169034596
N-[(2R)-heptan-2-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 8223617
N-[(2S)-heptan-2-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 8223619
N-[(2R)-octan-2-yl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 8223637
2-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-1H-pyrimidin-6-one
CID 61631855
2-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-1H-pyrimidin-6-one
CID 61631856
2-(2-piperidin-2-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 61684378

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one (CID 64610726) is 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one is NC1CCCCCC1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is BDGUDLUXDQYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c12-8-4-2-1-3-5-9(8)16-11-13-7-6-10(15)14-11/h6-9H,1-5,12H2,(H,13,14,15).
What are the key properties of 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one?
2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 239.34 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminocycloheptyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64610726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).