2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C22H16Cl2F2N6O — CID 3690828

IUPAC2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H16Cl2F2N6O/c1-33-15-6-2-12(3-7-15)27-20-30-21(28-13-4-8-18(25)16(23)10-13)32-22(31-20)29-14-5-9-19(26)17(24)11-14/h2-11H,1H3,(H3,27,28,29,30,31,32)
InChIKeyDPLXUULBFYNQFP-UHFFFAOYSA-N
MW489.31 g/mol
LogP6.70
Rot. Bonds7

About 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 3690828) has the molecular formula C22H16Cl2F2N6O and a molecular weight of 489.31 g/mol. Its IUPAC name is 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID3690828
Molecular FormulaC22H16Cl2F2N6O
Molecular Weight489.31 g/mol
Exact Mass488.07
IUPAC Name2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H16Cl2F2N6O/c1-33-15-6-2-12(3-7-15)27-20-30-21(28-13-4-8-18(25)16(23)10-13)32-22(31-20)29-14-5-9-19(26)17(24)11-14/h2-11H,1H3,(H3,27,28,29,30,31,32)
InChIKeyDPLXUULBFYNQFP-UHFFFAOYSA-N
XLogP6.70
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.31
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 3690828) is 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DPLXUULBFYNQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N6O/c1-33-15-6-2-12(3-7-15)27-20-30-21(28-13-4-8-18(25)16(23)10-13)32-22(31-20)29-14-5-9-19(26)17(24)11-14/h2-11H,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 489.31 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-chloro-4-fluorophenyl)-6-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3690828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).