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

C13H19N3OS2 — CID 63967133

IUPAC5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSCCCNCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H19N3OS2/c1-8-9(2)19-13-11(8)12(17)15-10(16-13)7-14-5-4-6-18-3/h14H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyLBSLBUCPEAXSAR-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.44
Rot. Bonds6

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

5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 63967133) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID63967133
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSCCCNCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H19N3OS2/c1-8-9(2)19-13-11(8)12(17)15-10(16-13)7-14-5-4-6-18-3/h14H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyLBSLBUCPEAXSAR-UHFFFAOYSA-N
XLogP2.44
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(diethylamino)propylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39147308
2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 106131198
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
CID 39147164
5,6-dimethyl-2-[(3-morpholin-4-ylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 39148739
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]acetamide
CID 43090388
5,6-dimethyl-2-[[(5-methylthiophen-2-yl)methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 62054161
2-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60694076
5,6-dimethyl-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 106400003
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 106176518
2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39150212
5,6-dimethyl-2-[(3-methylpentan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 103864801
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 114942058

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 63967133) is 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CSCCCNCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LBSLBUCPEAXSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-8-9(2)19-13-11(8)12(17)15-10(16-13)7-14-5-4-6-18-3/h14H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 297.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 63967133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).