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'}

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Related Compounds

ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13121508
ethyl 5-methyl-4-oxo-6-pentyl-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13194302
2,6-diethyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 57164201
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500079
4,5-dioctyl-1,2-thiazol-3-one
CID 141215517
2-[[2-hydroxypropyl(methyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714825
2-(2-bromoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93213436

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).