6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

C14H17N3O3S — CID 46206727

IUPAC6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(OC)c1CCn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C14H17N3O3S/c1-19-10-4-3-5-11(20-2)9(10)6-7-17-12(15)8-13(18)16-14(17)21/h3-5,8H,6-7,15H2,1-2H3,(H,16,18,21)
InChIKeyNDTAUJTWFMAJML-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.75
Rot. Bonds5

About 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 46206727) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID46206727
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(OC)c1CCn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C14H17N3O3S/c1-19-10-4-3-5-11(20-2)9(10)6-7-17-12(15)8-13(18)16-14(17)21/h3-5,8H,6-7,15H2,1-2H3,(H,16,18,21)
InChIKeyNDTAUJTWFMAJML-UHFFFAOYSA-N
XLogP1.75
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (CID 46206727) is 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is COc1cccc(OC)c1CCn1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NDTAUJTWFMAJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-19-10-4-3-5-11(20-2)9(10)6-7-17-12(15)8-13(18)16-14(17)21/h3-5,8H,6-7,15H2,1-2H3,(H,16,18,21).
What are the key properties of 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 307.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 46206727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).