4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine

C23H25ClFN5O2 — CID 11597748

IUPAC4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(Oc3ccccc3F)n2)cc1Cl
InChIInChI=1S/C23H25ClFN5O2/c1-31-19-13-12-16(14-17(19)24)27-22-28-21(26-15-8-4-2-3-5-9-15)29-23(30-22)32-20-11-7-6-10-18(20)25/h6-7,10-15H,2-5,8-9H2,1H3,(H2,26,27,28,29,30)
InChIKeyXWGHILGOEFNPGA-UHFFFAOYSA-N
MW457.94 g/mol
LogP6.34
Rot. Bonds7

About 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine

4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 11597748) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine
PubChem CID11597748
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(Oc3ccccc3F)n2)cc1Cl
InChIInChI=1S/C23H25ClFN5O2/c1-31-19-13-12-16(14-17(19)24)27-22-28-21(26-15-8-4-2-3-5-9-15)29-23(30-22)32-20-11-7-6-10-18(20)25/h6-7,10-15H,2-5,8-9H2,1H3,(H2,26,27,28,29,30)
InChIKeyXWGHILGOEFNPGA-UHFFFAOYSA-N
XLogP6.34
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine (CID 11597748) is 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NC3CCCCCC3)nc(Oc3ccccc3F)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is XWGHILGOEFNPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-31-19-13-12-16(14-17(19)24)27-22-28-21(26-15-8-4-2-3-5-9-15)29-23(30-22)32-20-11-7-6-10-18(20)25/h6-7,10-15H,2-5,8-9H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine?
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 457.94 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11597748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).