2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine

C17H25N3S — CID 80611910

IUPAC2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(C2CCCCCCC2)nc2sc(C)c(C)c12
InChIInChI=1S/C17H25N3S/c1-11-12(2)21-17-14(11)16(18-3)19-15(20-17)13-9-7-5-4-6-8-10-13/h13H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyIORWXSSOQJIIPT-UHFFFAOYSA-N
MW303.47 g/mol
LogP5.18
Rot. Bonds2

About 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine

2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 80611910) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID80611910
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(C2CCCCCCC2)nc2sc(C)c(C)c12
InChIInChI=1S/C17H25N3S/c1-11-12(2)21-17-14(11)16(18-3)19-15(20-17)13-9-7-5-4-6-8-10-13/h13H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyIORWXSSOQJIIPT-UHFFFAOYSA-N
XLogP5.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine (CID 80611910) is 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine is CNc1nc(C2CCCCCCC2)nc2sc(C)c(C)c12.
What is the InChIKey of 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IORWXSSOQJIIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-11-12(2)21-17-14(11)16(18-3)19-15(20-17)13-9-7-5-4-6-8-10-13/h13H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine?
2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 303.47 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 80611910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).