4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine

C13H17BrN4S — CID 114203388

IUPAC4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
SMILESCc1nsc2ncnc(N3CCC(C(C)Br)CC3)c12
InChIInChI=1S/C13H17BrN4S/c1-8(14)10-3-5-18(6-4-10)12-11-9(2)17-19-13(11)16-7-15-12/h7-8,10H,3-6H2,1-2H3
InChIKeyNLBAWIDMCCJWDZ-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.39
Rot. Bonds2

About 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine

4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine (PubChem CID 114203388) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
PubChem CID114203388
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
SMILESCc1nsc2ncnc(N3CCC(C(C)Br)CC3)c12
InChIInChI=1S/C13H17BrN4S/c1-8(14)10-3-5-18(6-4-10)12-11-9(2)17-19-13(11)16-7-15-12/h7-8,10H,3-6H2,1-2H3
InChIKeyNLBAWIDMCCJWDZ-UHFFFAOYSA-N
XLogP3.39
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 114203358
4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
CID 114203372
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981
1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethanamine
CID 103976599
1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]ethanamine
CID 63595897
4-[4-(bromomethyl)piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80670146
2-[4-(1-bromoethyl)piperidin-1-yl]-5-fluoropyrimidine
CID 106838724
4-chloro-5-methyl-6-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 103500926
5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine
CID 106838653
3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one
CID 106838734
4-[4-[ethoxy(pyrrolidin-1-yl)methyl]piperidin-1-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidine
CID 174731771
2-methyl-3-(4-propan-2-ylpiperidin-1-yl)pyrazine
CID 174276377

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine (CID 114203388) is 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine is Cc1nsc2ncnc(N3CCC(C(C)Br)CC3)c12.
What is the InChIKey of 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine?
The InChIKey is NLBAWIDMCCJWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-8(14)10-3-5-18(6-4-10)12-11-9(2)17-19-13(11)16-7-15-12/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine?
4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine has a molecular weight of 341.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 114203388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).