2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine

C27H24F3N7O — CID 123388342

IUPAC2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine
SMILESCCCCc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccccc23)n1
InChIInChI=1S/C27H24F3N7O/c1-2-3-11-23-33-22(31)15-24(34-23)38-21-13-12-20(18-9-4-5-10-19(18)21)25-35-26(37-36-25)32-17-8-6-7-16(14-17)27(28,29)30/h4-10,12-15H,2-3,11H2,1H3,(H2,31,33,34)(H2,32,35,36,37)
InChIKeyHDZMGNRBPCUZFL-UHFFFAOYSA-N
MW519.53 g/mol
LogP6.89
Rot. Bonds8

About 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine

2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine (PubChem CID 123388342) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine
PubChem CID123388342
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine
SMILESCCCCc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccccc23)n1
InChIInChI=1S/C27H24F3N7O/c1-2-3-11-23-33-22(31)15-24(34-23)38-21-13-12-20(18-9-4-5-10-19(18)21)25-35-26(37-36-25)32-17-8-6-7-16(14-17)27(28,29)30/h4-10,12-15H,2-3,11H2,1H3,(H2,31,33,34)(H2,32,35,36,37)
InChIKeyHDZMGNRBPCUZFL-UHFFFAOYSA-N
XLogP6.89
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine?
The IUPAC name of 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine (CID 123388342) is 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine.
What is the SMILES notation for 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine?
The canonical SMILES for 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine is CCCCc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccccc23)n1.
What is the InChIKey of 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine?
The InChIKey is HDZMGNRBPCUZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-2-3-11-23-33-22(31)15-24(34-23)38-21-13-12-20(18-9-4-5-10-19(18)21)25-35-26(37-36-25)32-17-8-6-7-16(14-17)27(28,29)30/h4-10,12-15H,2-3,11H2,1H3,(H2,31,33,34)(H2,32,35,36,37).
What are the key properties of 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine?
2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine has a molecular weight of 519.53 g/mol, XLogP of 6.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]naphthalen-1-yl]oxypyrimidin-4-amine is sourced from PubChem (CID 123388342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).