N-(4-chlorobutan-2-yl)pyrimidin-4-amine

C8H12ClN3 — CID 83187601

IUPACN-(4-chlorobutan-2-yl)pyrimidin-4-amine
SMILESCC(CCCl)Nc1ccncn1
InChIInChI=1S/C8H12ClN3/c1-7(2-4-9)12-8-3-5-10-6-11-8/h3,5-7H,2,4H2,1H3,(H,10,11,12)
InChIKeyVZEFZGMXMGNMRK-UHFFFAOYSA-N
MW185.66 g/mol
LogP1.91
Rot. Bonds4

About N-(4-chlorobutan-2-yl)pyrimidin-4-amine

N-(4-chlorobutan-2-yl)pyrimidin-4-amine (PubChem CID 83187601) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)pyrimidin-4-amine
PubChem CID83187601
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC NameN-(4-chlorobutan-2-yl)pyrimidin-4-amine
SMILESCC(CCCl)Nc1ccncn1
InChIInChI=1S/C8H12ClN3/c1-7(2-4-9)12-8-3-5-10-6-11-8/h3,5-7H,2,4H2,1H3,(H,10,11,12)
InChIKeyVZEFZGMXMGNMRK-UHFFFAOYSA-N
XLogP1.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 51.91
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 N-(4-chlorobutan-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)pyrimidin-4-amine (CID 83187601) is N-(4-chlorobutan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)pyrimidin-4-amine is CC(CCCl)Nc1ccncn1.
What is the InChIKey of N-(4-chlorobutan-2-yl)pyrimidin-4-amine?
The InChIKey is VZEFZGMXMGNMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c1-7(2-4-9)12-8-3-5-10-6-11-8/h3,5-7H,2,4H2,1H3,(H,10,11,12).
What are the key properties of N-(4-chlorobutan-2-yl)pyrimidin-4-amine?
N-(4-chlorobutan-2-yl)pyrimidin-4-amine has a molecular weight of 185.66 g/mol, XLogP of 1.91, 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)pyrimidin-4-amine is sourced from PubChem (CID 83187601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).