5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine

C8H11BrClN3 — CID 131025720

IUPAC5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine
SMILESCC(Cl)C(C)Nc1ncc(Br)cn1
InChIInChI=1S/C8H11BrClN3/c1-5(10)6(2)13-8-11-3-7(9)4-12-8/h3-6H,1-2H3,(H,11,12,13)
InChIKeyNPTAZNFXKXXHDW-UHFFFAOYSA-N
MW264.55 g/mol
LogP2.67
Rot. Bonds3

About 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine

5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine (PubChem CID 131025720) has the molecular formula C8H11BrClN3 and a molecular weight of 264.55 g/mol. Its IUPAC name is 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine
PubChem CID131025720
Molecular FormulaC8H11BrClN3
Molecular Weight264.55 g/mol
Exact Mass262.98
IUPAC Name5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine
SMILESCC(Cl)C(C)Nc1ncc(Br)cn1
InChIInChI=1S/C8H11BrClN3/c1-5(10)6(2)13-8-11-3-7(9)4-12-8/h3-6H,1-2H3,(H,11,12,13)
InChIKeyNPTAZNFXKXXHDW-UHFFFAOYSA-N
XLogP2.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine (CID 131025720) is 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine is CC(Cl)C(C)Nc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine?
The InChIKey is NPTAZNFXKXXHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3/c1-5(10)6(2)13-8-11-3-7(9)4-12-8/h3-6H,1-2H3,(H,11,12,13).
What are the key properties of 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine?
5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine has a molecular weight of 264.55 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-chlorobutan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 131025720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).