methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate

C25H29FN6O2 — CID 167433473

IUPACmethyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(NCC3CCCCC3)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H29FN6O2/c1-34-22(33)15-17-7-11-20(12-8-17)28-24-30-23(27-16-18-5-3-2-4-6-18)31-25(32-24)29-21-13-9-19(26)10-14-21/h7-14,18H,2-6,15-16H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyHFVGFODUEORMGQ-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.21
Rot. Bonds9

About methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate

methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate (PubChem CID 167433473) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate
PubChem CID167433473
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Namemethyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(NCC3CCCCC3)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H29FN6O2/c1-34-22(33)15-17-7-11-20(12-8-17)28-24-30-23(27-16-18-5-3-2-4-6-18)31-25(32-24)29-21-13-9-19(26)10-14-21/h7-14,18H,2-6,15-16H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyHFVGFODUEORMGQ-UHFFFAOYSA-N
XLogP5.21
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate (CID 167433473) is methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nc(NCC3CCCCC3)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate?
The InChIKey is HFVGFODUEORMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-34-22(33)15-17-7-11-20(12-8-17)28-24-30-23(27-16-18-5-3-2-4-6-18)31-25(32-24)29-21-13-9-19(26)10-14-21/h7-14,18H,2-6,15-16H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate?
methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate has a molecular weight of 464.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 167433473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).