2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine

C8H9Cl2N3 — CID 170651259

IUPAC2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine
SMILESNc1cnc(C2C(Cl)CC2Cl)nc1
InChIInChI=1S/C8H9Cl2N3/c9-5-1-6(10)7(5)8-12-2-4(11)3-13-8/h2-3,5-7H,1,11H2
InChIKeyWNLQLBKFRIPYME-UHFFFAOYSA-N
MW218.09 g/mol
LogP1.76
Rot. Bonds1

About 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine

2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine (PubChem CID 170651259) has the molecular formula C8H9Cl2N3 and a molecular weight of 218.09 g/mol. Its IUPAC name is 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine.

Molecular Properties

Compound Name2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine
PubChem CID170651259
Molecular FormulaC8H9Cl2N3
Molecular Weight218.09 g/mol
Exact Mass217.02
IUPAC Name2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine
SMILESNc1cnc(C2C(Cl)CC2Cl)nc1
InChIInChI=1S/C8H9Cl2N3/c9-5-1-6(10)7(5)8-12-2-4(11)3-13-8/h2-3,5-7H,1,11H2
InChIKeyWNLQLBKFRIPYME-UHFFFAOYSA-N
XLogP1.76
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 51.76
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 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine?
The IUPAC name of 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine (CID 170651259) is 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine.
What is the SMILES notation for 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine?
The canonical SMILES for 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine is Nc1cnc(C2C(Cl)CC2Cl)nc1.
What is the InChIKey of 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine?
The InChIKey is WNLQLBKFRIPYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3/c9-5-1-6(10)7(5)8-12-2-4(11)3-13-8/h2-3,5-7H,1,11H2.
What are the key properties of 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine?
2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine has a molecular weight of 218.09 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorocyclobutyl)pyrimidin-5-amine is sourced from PubChem (CID 170651259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).