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

C22H20F3N7O3 — CID 53475745

IUPAC4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESCOCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C22H20F3N7O3/c1-33-9-10-34-17-12-18(29-20(26)28-17)35-16-7-5-13(6-8-16)19-30-21(32-31-19)27-15-4-2-3-14(11-15)22(23,24)25/h2-8,11-12H,9-10H2,1H3,(H2,26,28,29)(H2,27,30,31,32)
InChIKeyMYCCLEPNSJOUSZ-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.42
Rot. Bonds9

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

4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (PubChem CID 53475745) has the molecular formula C22H20F3N7O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
PubChem CID53475745
Molecular FormulaC22H20F3N7O3
Molecular Weight487.44 g/mol
Exact Mass487.16
IUPAC Name4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESCOCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C22H20F3N7O3/c1-33-9-10-34-17-12-18(29-20(26)28-17)35-16-7-5-13(6-8-16)19-30-21(32-31-19)27-15-4-2-3-14(11-15)22(23,24)25/h2-8,11-12H,9-10H2,1H3,(H2,26,28,29)(H2,27,30,31,32)
InChIKeyMYCCLEPNSJOUSZ-UHFFFAOYSA-N
XLogP4.42
TPSA133.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The IUPAC name of 4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (CID 53475745) is 4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is COCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.
What is the InChIKey of 4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The InChIKey is MYCCLEPNSJOUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O3/c1-33-9-10-34-17-12-18(29-20(26)28-17)35-16-7-5-13(6-8-16)19-30-21(32-31-19)27-15-4-2-3-14(11-15)22(23,24)25/h2-8,11-12H,9-10H2,1H3,(H2,26,28,29)(H2,27,30,31,32).
What are the key properties of 4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine has a molecular weight of 487.44 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 53475745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).