5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one

C19H22N2O2S — CID 7731373

IUPAC5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(OCCCCn2cnc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C19H22N2O2S/c1-13-6-8-16(9-7-13)23-11-5-4-10-21-12-20-18-17(19(21)22)14(2)15(3)24-18/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyHTOFIEPEEANYFE-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.24
Rot. Bonds6

About 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 7731373) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID7731373
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(OCCCCn2cnc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C19H22N2O2S/c1-13-6-8-16(9-7-13)23-11-5-4-10-21-12-20-18-17(19(21)22)14(2)15(3)24-18/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyHTOFIEPEEANYFE-UHFFFAOYSA-N
XLogP4.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
5,6-dimethyl-3-(2-naphthalen-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 46409402
3-[3-(dimethylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245042
5,6-dimethyl-3-[3-(propylamino)propyl]thieno[2,3-d]pyrimidin-4-one
CID 61387977
3-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245056
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3-(4-phenoxybutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 40828678
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylpropanamide
CID 55824098
2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411531
2-phenoxyethyl 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411586
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
CID 16616473
2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31208621
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one (CID 7731373) is 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccc(OCCCCn2cnc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HTOFIEPEEANYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-6-8-16(9-7-13)23-11-5-4-10-21-12-20-18-17(19(21)22)14(2)15(3)24-18/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 342.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7731373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).