2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one

C29H24FN3O4 — CID 135511699

IUPAC2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc2nccc(Oc3ccc(-c4c(C)nc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H24FN3O4/c1-17-28(29(34)33-27(32-17)13-18-7-5-4-6-8-18)19-9-10-24(21(30)14-19)37-23-11-12-31-22-16-26(36-3)25(35-2)15-20(22)23/h4-12,14-16H,13H2,1-3H3,(H,32,33,34)
InChIKeyLNXBIINVDNXZNZ-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.83
Rot. Bonds7

About 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one

2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135511699) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135511699
Molecular FormulaC29H24FN3O4
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Name2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc2nccc(Oc3ccc(-c4c(C)nc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H24FN3O4/c1-17-28(29(34)33-27(32-17)13-18-7-5-4-6-8-18)19-9-10-24(21(30)14-19)37-23-11-12-31-22-16-26(36-3)25(35-2)15-20(22)23/h4-12,14-16H,13H2,1-3H3,(H,32,33,34)
InChIKeyLNXBIINVDNXZNZ-UHFFFAOYSA-N
XLogP5.83
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one (CID 135511699) is 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one is COc1cc2nccc(Oc3ccc(-c4c(C)nc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC.
What is the InChIKey of 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LNXBIINVDNXZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O4/c1-17-28(29(34)33-27(32-17)13-18-7-5-4-6-8-18)19-9-10-24(21(30)14-19)37-23-11-12-31-22-16-26(36-3)25(35-2)15-20(22)23/h4-12,14-16H,13H2,1-3H3,(H,32,33,34).
What are the key properties of 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one?
2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 497.53 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135511699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).