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

C13H16BrN3S — CID 80673981

IUPAC4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC(Br)CC3)c2c1C
InChIInChI=1S/C13H16BrN3S/c1-8-9(2)18-13-11(8)12(15-7-16-13)17-5-3-10(14)4-6-17/h7,10H,3-6H2,1-2H3
InChIKeyWIRRAMZYHVYXQO-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.67
Rot. Bonds1

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

4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 80673981) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID80673981
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC(Br)CC3)c2c1C
InChIInChI=1S/C13H16BrN3S/c1-8-9(2)18-13-11(8)12(15-7-16-13)17-5-3-10(14)4-6-17/h7,10H,3-6H2,1-2H3
InChIKeyWIRRAMZYHVYXQO-UHFFFAOYSA-N
XLogP3.67
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80670146
4-(3-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80672734
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 62067433
N-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 41332420
1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethanamine
CID 103976599
5,6-dimethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2973940
5,6-dimethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 705854
(5S)-5-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 95788188
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 9279863
4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18526382
4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 35475008
5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 8566414

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine (CID 80673981) is 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCC(Br)CC3)c2c1C.
What is the InChIKey of 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is WIRRAMZYHVYXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-8-9(2)18-13-11(8)12(15-7-16-13)17-5-3-10(14)4-6-17/h7,10H,3-6H2,1-2H3.
What are the key properties of 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 326.26 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 80673981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).