N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine

C11H16BrN3O — CID 112639352

IUPACN-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(N(CCBr)C2CC2)n1
InChIInChI=1S/C11H16BrN3O/c1-2-16-10-5-7-13-11(14-10)15(8-6-12)9-3-4-9/h5,7,9H,2-4,6,8H2,1H3
InChIKeyRKTVHWABNRGYAQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.24
Rot. Bonds6

About N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine

N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine (PubChem CID 112639352) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine
PubChem CID112639352
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(N(CCBr)C2CC2)n1
InChIInChI=1S/C11H16BrN3O/c1-2-16-10-5-7-13-11(14-10)15(8-6-12)9-3-4-9/h5,7,9H,2-4,6,8H2,1H3
InChIKeyRKTVHWABNRGYAQ-UHFFFAOYSA-N
XLogP2.24
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclopropyl-4-ethoxypyrimidin-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine (CID 112639352) is N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine is CCOc1ccnc(N(CCBr)C2CC2)n1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine?
The InChIKey is RKTVHWABNRGYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-2-16-10-5-7-13-11(14-10)15(8-6-12)9-3-4-9/h5,7,9H,2-4,6,8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine?
N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine has a molecular weight of 286.17 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-4-ethoxypyrimidin-2-amine is sourced from PubChem (CID 112639352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).