2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine

C12H12ClN5 — CID 80790072

IUPAC2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Cl)nc(NCC2Cc3ccccc32)n1
InChIInChI=1S/C12H12ClN5/c13-10-16-11(14)18-12(17-10)15-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5-6H2,(H3,14,15,16,17,18)
InChIKeyRYPGETAHLOGGSL-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.86
Rot. Bonds3

About 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine

2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine (PubChem CID 80790072) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine
PubChem CID80790072
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Cl)nc(NCC2Cc3ccccc32)n1
InChIInChI=1S/C12H12ClN5/c13-10-16-11(14)18-12(17-10)15-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5-6H2,(H3,14,15,16,17,18)
InChIKeyRYPGETAHLOGGSL-UHFFFAOYSA-N
XLogP1.86
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine (CID 80790072) is 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine is Nc1nc(Cl)nc(NCC2Cc3ccccc32)n1.
What is the InChIKey of 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The InChIKey is RYPGETAHLOGGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c13-10-16-11(14)18-12(17-10)15-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5-6H2,(H3,14,15,16,17,18).
What are the key properties of 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine?
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine has a molecular weight of 261.72 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80790072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).