2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine

C12H13Cl3N6 — CID 80748181

IUPAC2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(Nc2cc(Cl)c(Cl)cc2Cl)nc(N(C)C)n1
InChIInChI=1S/C12H13Cl3N6/c1-16-10-18-11(20-12(19-10)21(2)3)17-9-5-7(14)6(13)4-8(9)15/h4-5H,1-3H3,(H2,16,17,18,19,20)
InChIKeyWRPKPYWSVMGROU-UHFFFAOYSA-N
MW347.64 g/mol
LogP3.68
Rot. Bonds4

About 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 80748181) has the molecular formula C12H13Cl3N6 and a molecular weight of 347.64 g/mol. Its IUPAC name is 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID80748181
Molecular FormulaC12H13Cl3N6
Molecular Weight347.64 g/mol
Exact Mass346.03
IUPAC Name2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(Nc2cc(Cl)c(Cl)cc2Cl)nc(N(C)C)n1
InChIInChI=1S/C12H13Cl3N6/c1-16-10-18-11(20-12(19-10)21(2)3)17-9-5-7(14)6(13)4-8(9)15/h4-5H,1-3H3,(H2,16,17,18,19,20)
InChIKeyWRPKPYWSVMGROU-UHFFFAOYSA-N
XLogP3.68
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine (CID 80748181) is 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine is CNc1nc(Nc2cc(Cl)c(Cl)cc2Cl)nc(N(C)C)n1.
What is the InChIKey of 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is WRPKPYWSVMGROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N6/c1-16-10-18-11(20-12(19-10)21(2)3)17-9-5-7(14)6(13)4-8(9)15/h4-5H,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 347.64 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,6-N-trimethyl-4-N-(2,4,5-trichlorophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 80748181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).