6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C17H16ClN5 — CID 698428

IUPAC6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Cl)nc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C17H16ClN5/c1-11-3-7-13(8-4-11)19-16-21-15(18)22-17(23-16)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,19,20,21,22,23)
InChIKeyQNBNEVDEANWKFB-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.63
Rot. Bonds4

About 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 698428) has the molecular formula C17H16ClN5 and a molecular weight of 325.80 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID698428
Molecular FormulaC17H16ClN5
Molecular Weight325.80 g/mol
Exact Mass325.11
IUPAC Name6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Cl)nc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C17H16ClN5/c1-11-3-7-13(8-4-11)19-16-21-15(18)22-17(23-16)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,19,20,21,22,23)
InChIKeyQNBNEVDEANWKFB-UHFFFAOYSA-N
XLogP4.63
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 698428) is 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is QNBNEVDEANWKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5/c1-11-3-7-13(8-4-11)19-16-21-15(18)22-17(23-16)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 325.80 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 698428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).