4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C23H27F3N4O2S — CID 25120979

IUPAC4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1cc(Nc2nc(-c3cnc(OC)nc3)cs2)ccc1C(F)(F)F
InChIInChI=1S/C23H27F3N4O2S/c1-3-4-5-6-7-8-11-32-20-12-17(9-10-18(20)23(24,25)26)29-22-30-19(15-33-22)16-13-27-21(31-2)28-14-16/h9-10,12-15H,3-8,11H2,1-2H3,(H,29,30)
InChIKeyYMHXTDRFYKRVML-UHFFFAOYSA-N
MW480.56 g/mol
LogP7.11
Rot. Bonds12

About 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 25120979) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID25120979
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Name4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1cc(Nc2nc(-c3cnc(OC)nc3)cs2)ccc1C(F)(F)F
InChIInChI=1S/C23H27F3N4O2S/c1-3-4-5-6-7-8-11-32-20-12-17(9-10-18(20)23(24,25)26)29-22-30-19(15-33-22)16-13-27-21(31-2)28-14-16/h9-10,12-15H,3-8,11H2,1-2H3,(H,29,30)
InChIKeyYMHXTDRFYKRVML-UHFFFAOYSA-N
XLogP7.11
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 25120979) is 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCOc1cc(Nc2nc(-c3cnc(OC)nc3)cs2)ccc1C(F)(F)F.
What is the InChIKey of 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is YMHXTDRFYKRVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c1-3-4-5-6-7-8-11-32-20-12-17(9-10-18(20)23(24,25)26)29-22-30-19(15-33-22)16-13-27-21(31-2)28-14-16/h9-10,12-15H,3-8,11H2,1-2H3,(H,29,30).
What are the key properties of 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 480.56 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 25120979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).