3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol

C13H19N3OS2 — CID 75457587

IUPAC3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)Nc1nc(C)nc2scc(C)c12
InChIInChI=1S/C13H19N3OS2/c1-8-6-19-13-11(8)12(14-9(2)15-13)16-10(4-5-17)7-18-3/h6,10,17H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyYCPAGNSMKVSJMJ-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.83
Rot. Bonds6

About 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol

3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol (PubChem CID 75457587) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol
PubChem CID75457587
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)Nc1nc(C)nc2scc(C)c12
InChIInChI=1S/C13H19N3OS2/c1-8-6-19-13-11(8)12(14-9(2)15-13)16-10(4-5-17)7-18-3/h6,10,17H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyYCPAGNSMKVSJMJ-UHFFFAOYSA-N
XLogP2.83
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol (CID 75457587) is 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol is CSCC(CCO)Nc1nc(C)nc2scc(C)c12.
What is the InChIKey of 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The InChIKey is YCPAGNSMKVSJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-8-6-19-13-11(8)12(14-9(2)15-13)16-10(4-5-17)7-18-3/h6,10,17H,4-5,7H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol?
3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol has a molecular weight of 297.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 75457587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).