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

C29H25FN4O4 — CID 11858193

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(N(C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H25FN4O4/c1-33(19-8-6-5-7-9-19)29-32-17-21(28(35)34(29)2)18-10-11-25(22(30)14-18)38-24-12-13-31-23-16-27(37-4)26(36-3)15-20(23)24/h5-17H,1-4H3
InChIKeyGWHVLWCXGCNUPG-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.71
Rot. Bonds7

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

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one (PubChem CID 11858193) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one
PubChem CID11858193
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(N(C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H25FN4O4/c1-33(19-8-6-5-7-9-19)29-32-17-21(28(35)34(29)2)18-10-11-25(22(30)14-18)38-24-12-13-31-23-16-27(37-4)26(36-3)15-20(23)24/h5-17H,1-4H3
InChIKeyGWHVLWCXGCNUPG-UHFFFAOYSA-N
XLogP5.71
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one
CID 11858285
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one
CID 11857352
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(3-fluoroanilino)-3-methylpyrimidin-4-one
CID 11858025
4-(2-fluoro-4-pyrimidin-5-ylphenoxy)-6,7-dimethoxyquinoline
CID 141201268
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methyl]pyrimidin-4-one
CID 58170215
cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide
CID 58751714
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 24864876
2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one
CID 24865972
cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 58751795
cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide;ethane
CID 143237136
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-oxo-N-phenyl-5-(1H-pyrazol-4-yl)-1H-pyridine-3-carboxamide
CID 91532319
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one (CID 11858193) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one is COc1cc2nccc(Oc3ccc(-c4cnc(N(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-(N-methylanilino)pyrimidin-4-one?
The InChIKey is GWHVLWCXGCNUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-33(19-8-6-5-7-9-19)29-32-17-21(28(35)34(29)2)18-10-11-25(22(30)14-18)38-24-12-13-31-23-16-27(37-4)26(36-3)15-20(23)24/h5-17H,1-4H3.
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one has a molecular weight of 512.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 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-(N-methylanilino)pyrimidin-4-one is sourced from PubChem (CID 11858193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).