2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine

C20H18F3N7O — CID 123364005

IUPAC2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine
SMILESCC1=NC(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)CC(N)=N1
InChIInChI=1S/C20H18F3N7O/c1-11-25-16(24)10-17(26-11)31-15-7-5-12(6-8-15)18-28-19(30-29-18)27-14-4-2-3-13(9-14)20(21,22)23/h2-9,17H,10H2,1H3,(H2,24,25,26)(H2,27,28,29,30)
InChIKeyXUONQAGUHLGKCJ-UHFFFAOYSA-N
MW429.41 g/mol
LogP4.12
Rot. Bonds5

About 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine

2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine (PubChem CID 123364005) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine.

Molecular Properties

Compound Name2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine
PubChem CID123364005
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine
SMILESCC1=NC(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)CC(N)=N1
InChIInChI=1S/C20H18F3N7O/c1-11-25-16(24)10-17(26-11)31-15-7-5-12(6-8-15)18-28-19(30-29-18)27-14-4-2-3-13(9-14)20(21,22)23/h2-9,17H,10H2,1H3,(H2,24,25,26)(H2,27,28,29,30)
InChIKeyXUONQAGUHLGKCJ-UHFFFAOYSA-N
XLogP4.12
TPSA113.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine?
The IUPAC name of 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine (CID 123364005) is 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine.
What is the SMILES notation for 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine?
The canonical SMILES for 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine is CC1=NC(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)CC(N)=N1.
What is the InChIKey of 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine?
The InChIKey is XUONQAGUHLGKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c1-11-25-16(24)10-17(26-11)31-15-7-5-12(6-8-15)18-28-19(30-29-18)27-14-4-2-3-13(9-14)20(21,22)23/h2-9,17H,10H2,1H3,(H2,24,25,26)(H2,27,28,29,30).
What are the key properties of 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine?
2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine has a molecular weight of 429.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine is sourced from PubChem (CID 123364005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).