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

C30H26FN3O4 — CID 11857352

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

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one (PubChem CID 11857352) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one
• PubChem CID: 11857352
• Molecular Formula: C30H26FN3O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one
• SMILES: COc1cc2nccc(Oc3ccc(-c4cnc([C@H](C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
• InChI: InChI=1S/C30H26FN3O4/c1-18(19-8-6-5-7-9-19)29-33-17-22(30(35)34(29)2)20-10-11-26(23(31)14-20)38-25-12-13-32-24-16-28(37-4)27(36-3)15-21(24)25/h5-18H,1-4H3/t18-/m1/s1
• InChIKey: NJVQGOLGWAYYDC-GOSISDBHSA-N
• XLogP: 6.10
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one?

The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one (CID 11857352) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one.

What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one?

The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one is COc1cc2nccc(Oc3ccc(-c4cnc([C@H](C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC.

What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one?

The InChIKey is NJVQGOLGWAYYDC-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-18(19-8-6-5-7-9-19)29-33-17-22(30(35)34(29)2)20-10-11-26(23(31)14-20)38-25-12-13-32-24-16-28(37-4)27(36-3)15-21(24)25/h5-18H,1-4H3/t18-/m1/s1.

What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one?

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one has a molecular weight of 511.55 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(1R)-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 11857352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).