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

C29H25FN4O4 — CID 11858434

IUPAC2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(C(N)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H25FN4O4/c1-34-28(27(31)17-7-5-4-6-8-17)33-16-20(29(34)35)18-9-10-24(21(30)13-18)38-23-11-12-32-22-15-26(37-3)25(36-2)14-19(22)23/h4-16,27H,31H2,1-3H3
InChIKeyCFZUQQDNJOFAHF-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.99
Rot. Bonds7

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

2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one (PubChem CID 11858434) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
PubChem CID11858434
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(C(N)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H25FN4O4/c1-34-28(27(31)17-7-5-4-6-8-17)33-16-20(29(34)35)18-9-10-24(21(30)13-18)38-23-11-12-32-22-15-26(37-3)25(36-2)14-19(22)23/h4-16,27H,31H2,1-3H3
InChIKeyCFZUQQDNJOFAHF-UHFFFAOYSA-N
XLogP4.99
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one (CID 11858434) is 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one is COc1cc2nccc(Oc3ccc(-c4cnc(C(N)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC.
What is the InChIKey of 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
The InChIKey is CFZUQQDNJOFAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-34-28(27(31)17-7-5-4-6-8-17)33-16-20(29(34)35)18-9-10-24(21(30)13-18)38-23-11-12-32-22-15-26(37-3)25(36-2)14-19(22)23/h4-16,27H,31H2,1-3H3.
What are the key properties of 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one?
2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one has a molecular weight of 512.54 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(phenyl)methyl]-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11858434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).