4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine

C12H12Cl2N4 — CID 163535147

IUPAC4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine
SMILESCC1(C)C=CC=C(Nc2nc(Cl)nc(Cl)n2)C=C1
InChIInChI=1S/C12H12Cl2N4/c1-12(2)6-3-4-8(5-7-12)15-11-17-9(13)16-10(14)18-11/h3-7H,1-2H3,(H,15,16,17,18)
InChIKeyDWHRPZDWUNMPET-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.63
Rot. Bonds2

About 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine

4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine (PubChem CID 163535147) has the molecular formula C12H12Cl2N4 and a molecular weight of 283.16 g/mol. Its IUPAC name is 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine
PubChem CID163535147
Molecular FormulaC12H12Cl2N4
Molecular Weight283.16 g/mol
Exact Mass282.04
IUPAC Name4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine
SMILESCC1(C)C=CC=C(Nc2nc(Cl)nc(Cl)n2)C=C1
InChIInChI=1S/C12H12Cl2N4/c1-12(2)6-3-4-8(5-7-12)15-11-17-9(13)16-10(14)18-11/h3-7H,1-2H3,(H,15,16,17,18)
InChIKeyDWHRPZDWUNMPET-UHFFFAOYSA-N
XLogP3.63
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine (CID 163535147) is 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine is CC1(C)C=CC=C(Nc2nc(Cl)nc(Cl)n2)C=C1.
What is the InChIKey of 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is DWHRPZDWUNMPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4/c1-12(2)6-3-4-8(5-7-12)15-11-17-9(13)16-10(14)18-11/h3-7H,1-2H3,(H,15,16,17,18).
What are the key properties of 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine?
4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 283.16 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 163535147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).