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

C28H23FN4O4 — CID 11858027

IUPAC2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C28H23FN4O4/c1-33-27(34)20(16-31-28(33)32-18-7-5-4-6-8-18)17-9-10-24(21(29)13-17)37-23-11-12-30-22-15-26(36-3)25(35-2)14-19(22)23/h4-16H,1-3H3,(H,31,32)
InChIKeyBJPFHTCZRZBWRU-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.69
Rot. Bonds7

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

2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one (PubChem CID 11858027) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
PubChem CID11858027
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Name2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C28H23FN4O4/c1-33-27(34)20(16-31-28(33)32-18-7-5-4-6-8-18)17-9-10-24(21(29)13-17)37-23-11-12-30-22-15-26(36-3)25(35-2)14-19(22)23/h4-16H,1-3H3,(H,31,32)
InChIKeyBJPFHTCZRZBWRU-UHFFFAOYSA-N
XLogP5.69
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one (CID 11858027) is 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one is COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)c2cc1OC.
What is the InChIKey of 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The InChIKey is BJPFHTCZRZBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4/c1-33-27(34)20(16-31-28(33)32-18-7-5-4-6-8-18)17-9-10-24(21(29)13-17)37-23-11-12-30-22-15-26(36-3)25(35-2)14-19(22)23/h4-16H,1-3H3,(H,31,32).
What are the key properties of 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one has a molecular weight of 498.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11858027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).