5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine

C15H18ClN3 — CID 123959617

IUPAC5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine
SMILESCCC1C#CC1C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C15H18ClN3/c1-2-11-3-4-14(11)12-5-7-19(8-6-12)15-17-9-13(16)10-18-15/h9-12,14H,2,5-8H2,1H3
InChIKeyFZZOCOOVCJYENG-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.01
Rot. Bonds3

About 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine

5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine (PubChem CID 123959617) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine
PubChem CID123959617
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC Name5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine
SMILESCCC1C#CC1C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C15H18ClN3/c1-2-11-3-4-14(11)12-5-7-19(8-6-12)15-17-9-13(16)10-18-15/h9-12,14H,2,5-8H2,1H3
InChIKeyFZZOCOOVCJYENG-UHFFFAOYSA-N
XLogP3.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine (CID 123959617) is 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine is CCC1C#CC1C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine?
The InChIKey is FZZOCOOVCJYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-2-11-3-4-14(11)12-5-7-19(8-6-12)15-17-9-13(16)10-18-15/h9-12,14H,2,5-8H2,1H3.
What are the key properties of 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine?
5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine has a molecular weight of 275.78 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 123959617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).