methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate

C20H16F3N3O6 — CID 54368443

IUPACmethyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(-c2cc(C(F)(F)F)no2)c1
InChIInChI=1S/C20H16F3N3O6/c1-28-9-13(19(27)30-3)16-17(29-2)24-10-25-18(16)31-12-6-4-5-11(7-12)14-8-15(26-32-14)20(21,22)23/h4-10H,1-3H3
InChIKeyURLFWQRKMXNBOS-UHFFFAOYSA-N
MW451.36 g/mol
LogP4.11
Rot. Bonds7

About methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate

methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate (PubChem CID 54368443) has the molecular formula C20H16F3N3O6 and a molecular weight of 451.36 g/mol. Its IUPAC name is methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate
PubChem CID54368443
Molecular FormulaC20H16F3N3O6
Molecular Weight451.36 g/mol
Exact Mass451.10
IUPAC Namemethyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(-c2cc(C(F)(F)F)no2)c1
InChIInChI=1S/C20H16F3N3O6/c1-28-9-13(19(27)30-3)16-17(29-2)24-10-25-18(16)31-12-6-4-5-11(7-12)14-8-15(26-32-14)20(21,22)23/h4-10H,1-3H3
InChIKeyURLFWQRKMXNBOS-UHFFFAOYSA-N
XLogP4.11
TPSA105.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate (CID 54368443) is methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate is COC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(-c2cc(C(F)(F)F)no2)c1.
What is the InChIKey of methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate?
The InChIKey is URLFWQRKMXNBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O6/c1-28-9-13(19(27)30-3)16-17(29-2)24-10-25-18(16)31-12-6-4-5-11(7-12)14-8-15(26-32-14)20(21,22)23/h4-10H,1-3H3.
What are the key properties of methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate?
methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 451.36 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 54368443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).