2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one

C10H17N3OS — CID 64611545

IUPAC2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(N)CCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C10H17N3OS/c1-8(11)4-2-3-7-15-10-12-6-5-9(14)13-10/h5-6,8H,2-4,7,11H2,1H3,(H,12,13,14)
InChIKeyCXHRKAUBWRTUII-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.38
Rot. Bonds6

About 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one

2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 64611545) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one
PubChem CID64611545
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(N)CCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C10H17N3OS/c1-8(11)4-2-3-7-15-10-12-6-5-9(14)13-10/h5-6,8H,2-4,7,11H2,1H3,(H,12,13,14)
InChIKeyCXHRKAUBWRTUII-UHFFFAOYSA-N
XLogP1.38
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one (CID 64611545) is 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one is CC(N)CCCCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is CXHRKAUBWRTUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-8(11)4-2-3-7-15-10-12-6-5-9(14)13-10/h5-6,8H,2-4,7,11H2,1H3,(H,12,13,14).
What are the key properties of 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one?
2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 227.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminohexylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 64611545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).