6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H20N2O2S — CID 13121562

IUPAC6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCCCc1sc2nc(CO)[nH]c(=O)c2c1C
InChIInChI=1S/C14H20N2O2S/c1-3-4-5-6-7-10-9(2)12-13(18)15-11(8-17)16-14(12)19-10/h17H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyYWMZKMYEGXQEBC-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.91
Rot. Bonds6

About 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 13121562) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID13121562
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCCCc1sc2nc(CO)[nH]c(=O)c2c1C
InChIInChI=1S/C14H20N2O2S/c1-3-4-5-6-7-10-9(2)12-13(18)15-11(8-17)16-14(12)19-10/h17H,3-8H2,1-2H3,(H,15,16,18)
InChIKeyYWMZKMYEGXQEBC-UHFFFAOYSA-N
XLogP2.91
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 13121562) is 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is CCCCCCc1sc2nc(CO)[nH]c(=O)c2c1C.
What is the InChIKey of 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YWMZKMYEGXQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-4-5-6-7-10-9(2)12-13(18)15-11(8-17)16-14(12)19-10/h17H,3-8H2,1-2H3,(H,15,16,18).
What are the key properties of 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 280.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 13121562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).