N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine

C8H11ClIN3 — CID 83187749

IUPACN-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine
SMILESCC(CCCl)Nc1ncncc1I
InChIInChI=1S/C8H11ClIN3/c1-6(2-3-9)13-8-7(10)4-11-5-12-8/h4-6H,2-3H2,1H3,(H,11,12,13)
InChIKeyWGPLRBCJUIZWGA-UHFFFAOYSA-N
MW311.55 g/mol
LogP2.51
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine

N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine (PubChem CID 83187749) has the molecular formula C8H11ClIN3 and a molecular weight of 311.55 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine
PubChem CID83187749
Molecular FormulaC8H11ClIN3
Molecular Weight311.55 g/mol
Exact Mass310.97
IUPAC NameN-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine
SMILESCC(CCCl)Nc1ncncc1I
InChIInChI=1S/C8H11ClIN3/c1-6(2-3-9)13-8-7(10)4-11-5-12-8/h4-6H,2-3H2,1H3,(H,11,12,13)
InChIKeyWGPLRBCJUIZWGA-UHFFFAOYSA-N
XLogP2.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine (CID 83187749) is N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine is CC(CCCl)Nc1ncncc1I.
What is the InChIKey of N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine?
The InChIKey is WGPLRBCJUIZWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3/c1-6(2-3-9)13-8-7(10)4-11-5-12-8/h4-6H,2-3H2,1H3,(H,11,12,13).
What are the key properties of N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine?
N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine has a molecular weight of 311.55 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine is sourced from PubChem (CID 83187749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).