4-(4-chlorobut-1-ynyl)pyrimidin-2-amine

C8H8ClN3 — CID 170467333

IUPAC4-(4-chlorobut-1-ynyl)pyrimidin-2-amine
SMILESNc1nccc(C#CCCCl)n1
InChIInChI=1S/C8H8ClN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h4,6H,2,5H2,(H2,10,11,12)
InChIKeyRJNTXSHPDMPVSX-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.04
Rot. Bonds1

About 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine

4-(4-chlorobut-1-ynyl)pyrimidin-2-amine (PubChem CID 170467333) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)pyrimidin-2-amine
PubChem CID170467333
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name4-(4-chlorobut-1-ynyl)pyrimidin-2-amine
SMILESNc1nccc(C#CCCCl)n1
InChIInChI=1S/C8H8ClN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h4,6H,2,5H2,(H2,10,11,12)
InChIKeyRJNTXSHPDMPVSX-UHFFFAOYSA-N
XLogP1.04
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine (CID 170467333) is 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine is Nc1nccc(C#CCCCl)n1.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine?
The InChIKey is RJNTXSHPDMPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h4,6H,2,5H2,(H2,10,11,12).
What are the key properties of 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine?
4-(4-chlorobut-1-ynyl)pyrimidin-2-amine has a molecular weight of 181.63 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)pyrimidin-2-amine is sourced from PubChem (CID 170467333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).