2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine

C15H13N3S — CID 64985882

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(C2Cc3ccccc32)nc2sccc12
InChIInChI=1S/C15H13N3S/c1-16-13-11-6-7-19-15(11)18-14(17-13)12-8-9-4-2-3-5-10(9)12/h2-7,12H,8H2,1H3,(H,16,17,18)
InChIKeyFJBLBLJXFPMHHV-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.42
Rot. Bonds2

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 64985882) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID64985882
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(C2Cc3ccccc32)nc2sccc12
InChIInChI=1S/C15H13N3S/c1-16-13-11-6-7-19-15(11)18-14(17-13)12-8-9-4-2-3-5-10(9)12/h2-7,12H,8H2,1H3,(H,16,17,18)
InChIKeyFJBLBLJXFPMHHV-UHFFFAOYSA-N
XLogP3.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine (CID 64985882) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine is CNc1nc(C2Cc3ccccc32)nc2sccc12.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FJBLBLJXFPMHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-16-13-11-6-7-19-15(11)18-14(17-13)12-8-9-4-2-3-5-10(9)12/h2-7,12H,8H2,1H3,(H,16,17,18).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 267.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 64985882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).