4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine

C20H18FN7O2 — CID 122488680

IUPAC4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine
SMILESCOc1cc(Oc2ccc(-c3nc(Nc4cccc(CF)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C20H18FN7O2/c1-29-16-10-17(25-19(22)24-16)30-15-7-5-13(6-8-15)18-26-20(28-27-18)23-14-4-2-3-12(9-14)11-21/h2-10H,11H2,1H3,(H2,22,24,25)(H2,23,26,27,28)
InChIKeyDNYQHTXAWVRMEL-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.86
Rot. Bonds7

About 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine

4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine (PubChem CID 122488680) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine
PubChem CID122488680
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine
SMILESCOc1cc(Oc2ccc(-c3nc(Nc4cccc(CF)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C20H18FN7O2/c1-29-16-10-17(25-19(22)24-16)30-15-7-5-13(6-8-15)18-26-20(28-27-18)23-14-4-2-3-12(9-14)11-21/h2-10H,11H2,1H3,(H2,22,24,25)(H2,23,26,27,28)
InChIKeyDNYQHTXAWVRMEL-UHFFFAOYSA-N
XLogP3.86
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine (CID 122488680) is 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine is COc1cc(Oc2ccc(-c3nc(Nc4cccc(CF)c4)n[nH]3)cc2)nc(N)n1.
What is the InChIKey of 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine?
The InChIKey is DNYQHTXAWVRMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2/c1-29-16-10-17(25-19(22)24-16)30-15-7-5-13(6-8-15)18-26-20(28-27-18)23-14-4-2-3-12(9-14)11-21/h2-10H,11H2,1H3,(H2,22,24,25)(H2,23,26,27,28).
What are the key properties of 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine?
4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine has a molecular weight of 407.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(fluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine is sourced from PubChem (CID 122488680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).