2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine

C16H15ClN2 — CID 114205477

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine
SMILESClCc1cnc(C2Cc3ccccc32)nc1C1CC1
InChIInChI=1S/C16H15ClN2/c17-8-12-9-18-16(19-15(12)10-5-6-10)14-7-11-3-1-2-4-13(11)14/h1-4,9-10,14H,5-8H2
InChIKeyDHOAASWEDGCIGK-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.78
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine (PubChem CID 114205477) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine
PubChem CID114205477
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine
SMILESClCc1cnc(C2Cc3ccccc32)nc1C1CC1
InChIInChI=1S/C16H15ClN2/c17-8-12-9-18-16(19-15(12)10-5-6-10)14-7-11-3-1-2-4-13(11)14/h1-4,9-10,14H,5-8H2
InChIKeyDHOAASWEDGCIGK-UHFFFAOYSA-N
XLogP3.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine (CID 114205477) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine is ClCc1cnc(C2Cc3ccccc32)nc1C1CC1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine?
The InChIKey is DHOAASWEDGCIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c17-8-12-9-18-16(19-15(12)10-5-6-10)14-7-11-3-1-2-4-13(11)14/h1-4,9-10,14H,5-8H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine has a molecular weight of 270.76 g/mol, XLogP of 3.78, 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)-5-(chloromethyl)-4-cyclopropylpyrimidine is sourced from PubChem (CID 114205477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).