4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol

C22H25ClFN5O — CID 22324135

IUPAC4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESOc1ccc(CCNCc2nc(Cl)nc(NCCCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H25ClFN5O/c23-21-27-20(15-25-14-12-17-6-10-19(30)11-7-17)28-22(29-21)26-13-2-1-3-16-4-8-18(24)9-5-16/h4-11,25,30H,1-3,12-15H2,(H,26,27,28,29)
InChIKeyMHFPFBFQJFZCEX-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.14
Rot. Bonds11

About 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol

4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (PubChem CID 22324135) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
PubChem CID22324135
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC Name4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESOc1ccc(CCNCc2nc(Cl)nc(NCCCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H25ClFN5O/c23-21-27-20(15-25-14-12-17-6-10-19(30)11-7-17)28-22(29-21)26-13-2-1-3-16-4-8-18(24)9-5-16/h4-11,25,30H,1-3,12-15H2,(H,26,27,28,29)
InChIKeyMHFPFBFQJFZCEX-UHFFFAOYSA-N
XLogP4.14
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (CID 22324135) is 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is Oc1ccc(CCNCc2nc(Cl)nc(NCCCCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The InChIKey is MHFPFBFQJFZCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O/c23-21-27-20(15-25-14-12-17-6-10-19(30)11-7-17)28-22(29-21)26-13-2-1-3-16-4-8-18(24)9-5-16/h4-11,25,30H,1-3,12-15H2,(H,26,27,28,29).
What are the key properties of 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol has a molecular weight of 429.93 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-chloro-6-[4-(4-fluorophenyl)butylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is sourced from PubChem (CID 22324135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).