N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine

C12H19BrN4O2 — CID 80669323

IUPACN-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(OC)nc(N(CCBr)C2CCCC2)n1
InChIInChI=1S/C12H19BrN4O2/c1-18-11-14-10(15-12(16-11)19-2)17(8-7-13)9-5-3-4-6-9/h9H,3-8H2,1-2H3
InChIKeyCYCRXRWTSNAZTM-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.03
Rot. Bonds6

About N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine

N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine (PubChem CID 80669323) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine
PubChem CID80669323
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC NameN-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(OC)nc(N(CCBr)C2CCCC2)n1
InChIInChI=1S/C12H19BrN4O2/c1-18-11-14-10(15-12(16-11)19-2)17(8-7-13)9-5-3-4-6-9/h9H,3-8H2,1-2H3
InChIKeyCYCRXRWTSNAZTM-UHFFFAOYSA-N
XLogP2.03
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-cyclopentyl-6-methoxy-4-N-methyl-2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 80838977
N-(2-bromoethyl)-N-cyclopentyl-5-methylpyrimidin-2-amine
CID 80669094
N-(2-bromoethyl)-N-cyclobutyl-6-methoxypyridin-2-amine
CID 102871547
2-N-cyclopropyl-6-methoxy-2-N-propyl-1,3,5-triazine-2,4-diamine
CID 80775722
N-(azetidin-3-yl)-4,6-dimethoxy-N-propyl-1,3,5-triazin-2-amine
CID 66213927
2-[cyclobutyl-[4-methoxy-6-(propylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 102875727
2-N-cyclopropyl-4-N-ethyl-6-methoxy-2-N-propyl-1,3,5-triazine-2,4-diamine
CID 80774290
2-[cyclopropyl-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 80810577
N-(2-bromoethyl)-N-cyclohexylquinazolin-2-amine
CID 114789865
N-(2-bromoethyl)-N-cyclopropyl-6-methoxypyridin-2-amine
CID 80667350
N-(2-bromoethyl)-N-cyclopentylpyridin-2-amine
CID 80669086
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-cyclopropylamino]propanoic acid
CID 62857798

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine (CID 80669323) is N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine is COc1nc(OC)nc(N(CCBr)C2CCCC2)n1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine?
The InChIKey is CYCRXRWTSNAZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-18-11-14-10(15-12(16-11)19-2)17(8-7-13)9-5-3-4-6-9/h9H,3-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine?
N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine has a molecular weight of 331.21 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopentyl-4,6-dimethoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 80669323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).