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

C29H22F4N4O4 — CID 11858111

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(C(F)(F)F)cc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H22F4N4O4/c1-37-27(38)20(15-35-28(37)36-18-7-5-17(6-8-18)29(31,32)33)16-4-9-24(21(30)12-16)41-23-10-11-34-22-14-26(40-3)25(39-2)13-19(22)23/h4-15H,1-3H3,(H,35,36)
InChIKeyWKDSRSWTJRXFHC-UHFFFAOYSA-N
MW566.51 g/mol
LogP6.71
Rot. Bonds7

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

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one (PubChem CID 11858111) has the molecular formula C29H22F4N4O4 and a molecular weight of 566.51 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one
PubChem CID11858111
Molecular FormulaC29H22F4N4O4
Molecular Weight566.51 g/mol
Exact Mass566.16
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(C(F)(F)F)cc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H22F4N4O4/c1-37-27(38)20(15-35-28(37)36-18-7-5-17(6-8-18)29(31,32)33)16-4-9-24(21(30)12-16)41-23-10-11-34-22-14-26(40-3)25(39-2)13-19(22)23/h4-15H,1-3H3,(H,35,36)
InChIKeyWKDSRSWTJRXFHC-UHFFFAOYSA-N
XLogP6.71
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 56.71
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]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one (CID 11858111) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one is COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(C(F)(F)F)cc5)n(C)c4=O)cc3F)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one?
The InChIKey is WKDSRSWTJRXFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O4/c1-37-27(38)20(15-35-28(37)36-18-7-5-17(6-8-18)29(31,32)33)16-4-9-24(21(30)12-16)41-23-10-11-34-22-14-26(40-3)25(39-2)13-19(22)23/h4-15H,1-3H3,(H,35,36).
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one has a molecular weight of 566.51 g/mol, XLogP of 6.71, 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]-3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one is sourced from PubChem (CID 11858111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).