N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine

C11H18BrN3 — CID 80680520

IUPACN-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine
SMILESCCC(CC)N(CCBr)c1ncccn1
InChIInChI=1S/C11H18BrN3/c1-3-10(4-2)15(9-6-12)11-13-7-5-8-14-11/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyQYBDPHBKKUAGCV-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.87
Rot. Bonds6

About N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine

N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine (PubChem CID 80680520) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine
PubChem CID80680520
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC NameN-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine
SMILESCCC(CC)N(CCBr)c1ncccn1
InChIInChI=1S/C11H18BrN3/c1-3-10(4-2)15(9-6-12)11-13-7-5-8-14-11/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyQYBDPHBKKUAGCV-UHFFFAOYSA-N
XLogP2.87
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine (CID 80680520) is N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine is CCC(CC)N(CCBr)c1ncccn1.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine?
The InChIKey is QYBDPHBKKUAGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-3-10(4-2)15(9-6-12)11-13-7-5-8-14-11/h5,7-8,10H,3-4,6,9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine?
N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine has a molecular weight of 272.19 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-ylpyrimidin-2-amine is sourced from PubChem (CID 80680520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).