6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one

C11H18N4OS — CID 4976261

IUPAC6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCN1CCCC1Cn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C11H18N4OS/c1-2-14-5-3-4-8(14)7-15-9(12)6-10(16)13-11(15)17/h6,8H,2-5,7,12H2,1H3,(H,13,16,17)
InChIKeyQJESMEICCXZFDN-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.97
Rot. Bonds3

About 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one

6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4976261) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4976261
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCN1CCCC1Cn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C11H18N4OS/c1-2-14-5-3-4-8(14)7-15-9(12)6-10(16)13-11(15)17/h6,8H,2-5,7,12H2,1H3,(H,13,16,17)
InChIKeyQJESMEICCXZFDN-UHFFFAOYSA-N
XLogP0.97
TPSA67.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one (CID 4976261) is 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one is CCN1CCCC1Cn1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QJESMEICCXZFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-2-14-5-3-4-8(14)7-15-9(12)6-10(16)13-11(15)17/h6,8H,2-5,7,12H2,1H3,(H,13,16,17).
What are the key properties of 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 254.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4976261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).