5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one

C28H22F2N4O4 — CID 11858028

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5F)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C28H22F2N4O4/c1-34-27(35)18(15-32-28(34)33-21-7-5-4-6-19(21)29)16-8-9-24(20(30)12-16)38-23-10-11-31-22-14-26(37-3)25(36-2)13-17(22)23/h4-15H,1-3H3,(H,32,33)
InChIKeyQZCOGTMXBBPDKK-UHFFFAOYSA-N
MW516.50 g/mol
LogP5.83
Rot. Bonds7

About 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one (PubChem CID 11858028) has the molecular formula C28H22F2N4O4 and a molecular weight of 516.50 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one
PubChem CID11858028
Molecular FormulaC28H22F2N4O4
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5F)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C28H22F2N4O4/c1-34-27(35)18(15-32-28(34)33-21-7-5-4-6-19(21)29)16-8-9-24(20(30)12-16)38-23-10-11-31-22-14-26(37-3)25(36-2)13-17(22)23/h4-15H,1-3H3,(H,32,33)
InChIKeyQZCOGTMXBBPDKK-UHFFFAOYSA-N
XLogP5.83
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one (CID 11858028) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one is COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5F)n(C)c4=O)cc3F)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one?
The InChIKey is QZCOGTMXBBPDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O4/c1-34-27(35)18(15-32-28(34)33-21-7-5-4-6-19(21)29)16-8-9-24(20(30)12-16)38-23-10-11-31-22-14-26(37-3)25(36-2)13-17(22)23/h4-15H,1-3H3,(H,32,33).
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one has a molecular weight of 516.50 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(2-fluoroanilino)-3-methylpyrimidin-4-one is sourced from PubChem (CID 11858028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).