5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine

C11H15BrClN3O — CID 106999883

IUPAC5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCC2(CCCl)CC2)ncc1Br
InChIInChI=1S/C11H15BrClN3O/c1-17-9-8(12)6-14-10(16-9)15-7-11(2-3-11)4-5-13/h6H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyQIYIICQIEKWJER-UHFFFAOYSA-N
MW320.62 g/mol
LogP3.07
Rot. Bonds6

About 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine

5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine (PubChem CID 106999883) has the molecular formula C11H15BrClN3O and a molecular weight of 320.62 g/mol. Its IUPAC name is 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine
PubChem CID106999883
Molecular FormulaC11H15BrClN3O
Molecular Weight320.62 g/mol
Exact Mass319.01
IUPAC Name5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(NCC2(CCCl)CC2)ncc1Br
InChIInChI=1S/C11H15BrClN3O/c1-17-9-8(12)6-14-10(16-9)15-7-11(2-3-11)4-5-13/h6H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyQIYIICQIEKWJER-UHFFFAOYSA-N
XLogP3.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine (CID 106999883) is 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine is COc1nc(NCC2(CCCl)CC2)ncc1Br.
What is the InChIKey of 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine?
The InChIKey is QIYIICQIEKWJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O/c1-17-9-8(12)6-14-10(16-9)15-7-11(2-3-11)4-5-13/h6H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine?
5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine has a molecular weight of 320.62 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 106999883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).