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

C8H10ClN3 — CID 170498677

IUPAC4-(4-chlorobut-1-enyl)pyrimidin-2-amine
SMILESNc1nccc(C=CCCCl)n1
InChIInChI=1S/C8H10ClN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h1,3-4,6H,2,5H2,(H2,10,11,12)
InChIKeyUUSRCEZYTYYLLF-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.70
Rot. Bonds3

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

4-(4-chlorobut-1-enyl)pyrimidin-2-amine (PubChem CID 170498677) has the molecular formula C8H10ClN3 and a molecular weight of 183.64 g/mol. Its IUPAC name is 4-(4-chlorobut-1-enyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorobut-1-enyl)pyrimidin-2-amine
PubChem CID170498677
Molecular FormulaC8H10ClN3
Molecular Weight183.64 g/mol
Exact Mass183.06
IUPAC Name4-(4-chlorobut-1-enyl)pyrimidin-2-amine
SMILESNc1nccc(C=CCCCl)n1
InChIInChI=1S/C8H10ClN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h1,3-4,6H,2,5H2,(H2,10,11,12)
InChIKeyUUSRCEZYTYYLLF-UHFFFAOYSA-N
XLogP1.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromobut-1-enyl)pyrimidin-2-amine
CID 170496985
[2-(4-chlorobut-1-enyl)-4-pyridinyl]methanol
CID 170498910
6-(4-chlorobut-1-enyl)-4-methylpyridin-2-amine
CID 170498802
4-(chloromethyl)pyrimidin-2-amine
CID 20557938
6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid
CID 170499212
5-chloro-3-(4-chlorobut-1-enyl)pyrazin-2-amine
CID 170498933
6-(4-chlorobut-1-enyl)-5-methylpyridin-2-amine
CID 170498806
methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate
CID 170499563
2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine
CID 170498928
5-(4-chlorobut-1-enyl)pyrimidine-2-carbonitrile
CID 170498937
2-[(E)-4-aminobut-1-enyl]pyridine-4-carbonitrile
CID 130421315
2-(4-bromobut-1-enyl)pyridine-4-carbonitrile
CID 170497104

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-enyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorobut-1-enyl)pyrimidin-2-amine (CID 170498677) is 4-(4-chlorobut-1-enyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorobut-1-enyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorobut-1-enyl)pyrimidin-2-amine is Nc1nccc(C=CCCCl)n1.
What is the InChIKey of 4-(4-chlorobut-1-enyl)pyrimidin-2-amine?
The InChIKey is UUSRCEZYTYYLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3/c9-5-2-1-3-7-4-6-11-8(10)12-7/h1,3-4,6H,2,5H2,(H2,10,11,12).
What are the key properties of 4-(4-chlorobut-1-enyl)pyrimidin-2-amine?
4-(4-chlorobut-1-enyl)pyrimidin-2-amine has a molecular weight of 183.64 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-enyl)pyrimidin-2-amine is sourced from PubChem (CID 170498677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).