6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one

C8H13N3O2S — CID 19616892

IUPAC6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOCCCn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C8H13N3O2S/c1-13-4-2-3-11-6(9)5-7(12)10-8(11)14/h5H,2-4,9H2,1H3,(H,10,12,14)
InChIKeyUERIGJUNZSHWIJ-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.52
Rot. Bonds4

About 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one

6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 19616892) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID19616892
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOCCCn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C8H13N3O2S/c1-13-4-2-3-11-6(9)5-7(12)10-8(11)14/h5H,2-4,9H2,1H3,(H,10,12,14)
InChIKeyUERIGJUNZSHWIJ-UHFFFAOYSA-N
XLogP0.52
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one (CID 19616892) is 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one is COCCCn1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UERIGJUNZSHWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-13-4-2-3-11-6(9)5-7(12)10-8(11)14/h5H,2-4,9H2,1H3,(H,10,12,14).
What are the key properties of 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 215.28 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-methoxypropyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 19616892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).