5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine

C13H16ClFN4 — CID 90052044

IUPAC5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine
SMILESNC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1
InChIInChI=1S/C13H16ClFN4/c14-13-18-8-10(3-2-9-6-11(16)7-9)12(19-13)17-5-1-4-15/h8-9,11H,1,4-7,16H2,(H,17,18,19)
InChIKeyDDEBLMKXRILMJG-UHFFFAOYSA-N
MW282.75 g/mol
LogP1.99
Rot. Bonds4

About 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine

5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine (PubChem CID 90052044) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine
PubChem CID90052044
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC Name5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine
SMILESNC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1
InChIInChI=1S/C13H16ClFN4/c14-13-18-8-10(3-2-9-6-11(16)7-9)12(19-13)17-5-1-4-15/h8-9,11H,1,4-7,16H2,(H,17,18,19)
InChIKeyDDEBLMKXRILMJG-UHFFFAOYSA-N
XLogP1.99
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine?
The IUPAC name of 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine (CID 90052044) is 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine.
What is the SMILES notation for 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine?
The canonical SMILES for 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine is NC1CC(C#Cc2cnc(Cl)nc2NCCCF)C1.
What is the InChIKey of 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine?
The InChIKey is DDEBLMKXRILMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c14-13-18-8-10(3-2-9-6-11(16)7-9)12(19-13)17-5-1-4-15/h8-9,11H,1,4-7,16H2,(H,17,18,19).
What are the key properties of 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine?
5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine has a molecular weight of 282.75 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminocyclobutyl)ethynyl]-2-chloro-N-(3-fluoropropyl)pyrimidin-4-amine is sourced from PubChem (CID 90052044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).