2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine

C15H15ClN2 — CID 64982448

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine
SMILESCCCc1cc(Cl)nc(C2Cc3ccccc32)n1
InChIInChI=1S/C15H15ClN2/c1-2-5-11-9-14(16)18-15(17-11)13-8-10-6-3-4-7-12(10)13/h3-4,6-7,9,13H,2,5,8H2,1H3
InChIKeyUYEYSSWKSYPEQZ-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.77
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine (PubChem CID 64982448) has the molecular formula C15H15ClN2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine
PubChem CID64982448
Molecular FormulaC15H15ClN2
Molecular Weight258.75 g/mol
Exact Mass258.09
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine
SMILESCCCc1cc(Cl)nc(C2Cc3ccccc32)n1
InChIInChI=1S/C15H15ClN2/c1-2-5-11-9-14(16)18-15(17-11)13-8-10-6-3-4-7-12(10)13/h3-4,6-7,9,13H,2,5,8H2,1H3
InChIKeyUYEYSSWKSYPEQZ-UHFFFAOYSA-N
XLogP3.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine (CID 64982448) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine is CCCc1cc(Cl)nc(C2Cc3ccccc32)n1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine?
The InChIKey is UYEYSSWKSYPEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2/c1-2-5-11-9-14(16)18-15(17-11)13-8-10-6-3-4-7-12(10)13/h3-4,6-7,9,13H,2,5,8H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine has a molecular weight of 258.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine is sourced from PubChem (CID 64982448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).