6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine

C14H15Cl2FN6O2S — CID 86660825

IUPAC6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)C1
InChIInChI=1S/C14H15Cl2FN6O2S/c1-26(24,25)23-5-4-9(7-23)19-14-21-12(16)20-13(22-14)18-8-2-3-11(17)10(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,18,19,20,21,22)
InChIKeyDMBSDSSRKYJNPI-UHFFFAOYSA-N
MW421.29 g/mol
LogP2.51
Rot. Bonds5

About 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine

6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 86660825) has the molecular formula C14H15Cl2FN6O2S and a molecular weight of 421.29 g/mol. Its IUPAC name is 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine
PubChem CID86660825
Molecular FormulaC14H15Cl2FN6O2S
Molecular Weight421.29 g/mol
Exact Mass420.03
IUPAC Name6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)C1
InChIInChI=1S/C14H15Cl2FN6O2S/c1-26(24,25)23-5-4-9(7-23)19-14-21-12(16)20-13(22-14)18-8-2-3-11(17)10(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,18,19,20,21,22)
InChIKeyDMBSDSSRKYJNPI-UHFFFAOYSA-N
XLogP2.51
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine (CID 86660825) is 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine is CS(=O)(=O)N1CCC(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)C1.
What is the InChIKey of 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DMBSDSSRKYJNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN6O2S/c1-26(24,25)23-5-4-9(7-23)19-14-21-12(16)20-13(22-14)18-8-2-3-11(17)10(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 421.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylsulfonylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86660825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).