4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

C14H18BrN3S — CID 80670146

IUPAC4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC(CBr)CC3)c2c1C
InChIInChI=1S/C14H18BrN3S/c1-9-10(2)19-14-12(9)13(16-8-17-14)18-5-3-11(7-15)4-6-18/h8,11H,3-7H2,1-2H3
InChIKeyCPWQORSWKYQLAP-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.92
Rot. Bonds2

About 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 80670146) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID80670146
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC(CBr)CC3)c2c1C
InChIInChI=1S/C14H18BrN3S/c1-9-10(2)19-14-12(9)13(16-8-17-14)18-5-3-11(7-15)4-6-18/h8,11H,3-7H2,1-2H3
InChIKeyCPWQORSWKYQLAP-UHFFFAOYSA-N
XLogP3.92
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 80670146) is 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCC(CBr)CC3)c2c1C.
What is the InChIKey of 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is CPWQORSWKYQLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-9-10(2)19-14-12(9)13(16-8-17-14)18-5-3-11(7-15)4-6-18/h8,11H,3-7H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 340.29 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 80670146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).