6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one

C26H20F3N3O4 — CID 171059221

IUPAC6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cnc(N(C)c5cccc(C(F)(F)F)c5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C26H20F3N3O4/c1-32(18-6-4-5-17(9-18)26(27,28)29)25-30-11-16(12-31-25)22-19-10-21(35-3)20(34-2)8-14(19)7-15-13-36-24(33)23(15)22/h4-12H,13H2,1-3H3
InChIKeyXHRRMSNHNSWLOU-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.77
Rot. Bonds5

About 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one

6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 171059221) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
PubChem CID171059221
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4cnc(N(C)c5cccc(C(F)(F)F)c5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C26H20F3N3O4/c1-32(18-6-4-5-17(9-18)26(27,28)29)25-30-11-16(12-31-25)22-19-10-21(35-3)20(34-2)8-14(19)7-15-13-36-24(33)23(15)22/h4-12H,13H2,1-3H3
InChIKeyXHRRMSNHNSWLOU-UHFFFAOYSA-N
XLogP5.77
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

US20240368104, Example 209
CID 165394159
US20240368104, Example 240
CID 165394210
US20240368104, Example 263
CID 165394236
US20240368104, Example 55
CID 165394262
US20240368104, Example 208
CID 165394350
US20240368104, Example 35
CID 165394381
US20240368104, Example 122
CID 171059220
US20240368104, Example 39
CID 171059305
US20240368104, Example 119
CID 171059416
6-[3-[[2,4-Bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]naphthalene-2-carboxylic acid
CID 11307708
Ethyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate
CID 53741196
(2,2,2-Trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate
CID 87714826

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one (CID 171059221) is 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4cnc(N(C)c5cccc(C(F)(F)F)c5)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is XHRRMSNHNSWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-32(18-6-4-5-17(9-18)26(27,28)29)25-30-11-16(12-31-25)22-19-10-21(35-3)20(34-2)8-14(19)7-15-13-36-24(33)23(15)22/h4-12H,13H2,1-3H3.
What are the key properties of 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?
6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 495.46 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 171059221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).