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

C20H16F3N3O5 — CID 57013599

IUPACmethyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate
SMILESCC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(-c2cc(C(F)(F)F)no2)c1
InChIInChI=1S/C20H16F3N3O5/c1-4-13(19(27)29-3)16-17(28-2)24-10-25-18(16)30-12-7-5-6-11(8-12)14-9-15(26-31-14)20(21,22)23/h4-10H,1-3H3
InChIKeyMPKPSULVVRVQLL-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.53
Rot. Bonds6

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

methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate (PubChem CID 57013599) has the molecular formula C20H16F3N3O5 and a molecular weight of 435.36 g/mol. Its IUPAC name is methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate
PubChem CID57013599
Molecular FormulaC20H16F3N3O5
Molecular Weight435.36 g/mol
Exact Mass435.10
IUPAC Namemethyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate
SMILESCC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(-c2cc(C(F)(F)F)no2)c1
InChIInChI=1S/C20H16F3N3O5/c1-4-13(19(27)29-3)16-17(28-2)24-10-25-18(16)30-12-7-5-6-11(8-12)14-9-15(26-31-14)20(21,22)23/h4-10H,1-3H3
InChIKeyMPKPSULVVRVQLL-UHFFFAOYSA-N
XLogP4.53
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate?
The IUPAC name of methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate (CID 57013599) is methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate.
What is the SMILES notation for methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate?
The canonical SMILES for methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate is CC=C(C(=O)OC)c1c(OC)ncnc1Oc1cccc(-c2cc(C(F)(F)F)no2)c1.
What is the InChIKey of methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate?
The InChIKey is MPKPSULVVRVQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5/c1-4-13(19(27)29-3)16-17(28-2)24-10-25-18(16)30-12-7-5-6-11(8-12)14-9-15(26-31-14)20(21,22)23/h4-10H,1-3H3.
What are the key properties of methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate?
methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate has a molecular weight of 435.36 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-6-[3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenoxy]pyrimidin-5-yl]but-2-enoate is sourced from PubChem (CID 57013599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).