2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione

C23H24Cl2N8O3 — CID 67107869

IUPAC2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)NC1=O.Nc1nc(Nc2cccc(Cl)c2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C15H12Cl2N6.C8H12N2O3/c16-9-3-1-5-11(7-9)19-14-21-13(18)22-15(23-14)20-12-6-2-4-10(17)8-12;1-3-8(4-2)5(11)9-7(13)10-6(8)12/h1-8H,(H4,18,19,20,21,22,23);3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyJJJAGSIZOXNQIV-UHFFFAOYSA-N
MW531.40 g/mol
LogP4.41
Rot. Bonds6

About 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione

2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 67107869) has the molecular formula C23H24Cl2N8O3 and a molecular weight of 531.40 g/mol. Its IUPAC name is 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID67107869
Molecular FormulaC23H24Cl2N8O3
Molecular Weight531.40 g/mol
Exact Mass530.13
IUPAC Name2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)NC1=O.Nc1nc(Nc2cccc(Cl)c2)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C15H12Cl2N6.C8H12N2O3/c16-9-3-1-5-11(7-9)19-14-21-13(18)22-15(23-14)20-12-6-2-4-10(17)8-12;1-3-8(4-2)5(11)9-7(13)10-6(8)12/h1-8H,(H4,18,19,20,21,22,23);3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyJJJAGSIZOXNQIV-UHFFFAOYSA-N
XLogP4.41
TPSA164.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 67107712
2-N-(3-chlorophenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80761343
6-chloro-2-N-(3-chlorophenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 53418673
2-N-(3-chlorophenyl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
CID 4688948
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol
CID 167276914
3-N-(3-chlorophenyl)-1,2,4-triazine-3,5,6-triamine
CID 1492761
6-chloro-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80762521
2-N-(3-chlorophenyl)-4-N,4-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112924119
2-N-(3-chlorophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80736345
2-N-(3-chlorophenyl)-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580323
ethyl 2-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 140987853
N-(3-chlorophenyl)-4-morpholin-4-yl-6-propylpyrimidin-2-amine;hydrochloride
CID 121292740

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 67107869) is 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)NC1=O.Nc1nc(Nc2cccc(Cl)c2)nc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JJJAGSIZOXNQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N6.C8H12N2O3/c16-9-3-1-5-11(7-9)19-14-21-13(18)22-15(23-14)20-12-6-2-4-10(17)8-12;1-3-8(4-2)5(11)9-7(13)10-6(8)12/h1-8H,(H4,18,19,20,21,22,23);3-4H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione?
2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 531.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-chlorophenyl)-1,3,5-triazine-2,4,6-triamine;5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 67107869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).