4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one

C10H17N3OS — CID 135480550

IUPAC4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C10H17N3OS/c1-2-3-4-5-6-15-10-12-8(11)7-9(14)13-10/h7H,2-6H2,1H3,(H3,11,12,13,14)
InChIKeyWLCIGTPGBVDEJB-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.02
Rot. Bonds6

About 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one

4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135480550) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one
PubChem CID135480550
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C10H17N3OS/c1-2-3-4-5-6-15-10-12-8(11)7-9(14)13-10/h7H,2-6H2,1H3,(H3,11,12,13,14)
InChIKeyWLCIGTPGBVDEJB-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one (CID 135480550) is 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one is CCCCCCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is WLCIGTPGBVDEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-2-3-4-5-6-15-10-12-8(11)7-9(14)13-10/h7H,2-6H2,1H3,(H3,11,12,13,14).
What are the key properties of 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one?
4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 227.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hexylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135480550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).