N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine

C12H17BrN4S — CID 114203373

IUPACN-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine
SMILESCCCCN(CCBr)c1ncnc2snc(C)c12
InChIInChI=1S/C12H17BrN4S/c1-3-4-6-17(7-5-13)11-10-9(2)16-18-12(10)15-8-14-11/h8H,3-7H2,1-2H3
InChIKeyPIDKIVIJADBKTE-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.40
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine

N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine (PubChem CID 114203373) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine
PubChem CID114203373
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC NameN-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine
SMILESCCCCN(CCBr)c1ncnc2snc(C)c12
InChIInChI=1S/C12H17BrN4S/c1-3-4-6-17(7-5-13)11-10-9(2)16-18-12(10)15-8-14-11/h8H,3-7H2,1-2H3
InChIKeyPIDKIVIJADBKTE-UHFFFAOYSA-N
XLogP3.40
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.40
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

2-[2,2-difluoroethyl-(3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-yl)amino]ethanol
CID 114203332
N-(2-bromoethyl)-N-butyl-5-methylpyrimidin-2-amine
CID 80669848
N-(2-chloroethyl)-N-cyclobutyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine
CID 114203385
N'-cyclopropyl-N'-(3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 114203402
5-bromo-N-(2-bromoethyl)-N-butylpyridin-2-amine
CID 80669398
N-butyl-N-ethyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 4060711
3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one
CID 80669412
N-(2-bromoethyl)-N-butyl-5-methylpyridazin-3-amine
CID 106550679
N,N-dibutyl-3,6-dimethylpyrazin-2-amine
CID 518401
N-(2-bromoethyl)-N-ethylthieno[2,3-d]pyrimidin-4-amine
CID 80673016
1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol
CID 106542881
N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine
CID 80669751

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine (CID 114203373) is N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine is CCCCN(CCBr)c1ncnc2snc(C)c12.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is PIDKIVIJADBKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-3-4-6-17(7-5-13)11-10-9(2)16-18-12(10)15-8-14-11/h8H,3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine?
N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 329.27 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 114203373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).