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

C33H33FN4O4 — CID 11858285

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(N(CCC(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C33H33FN4O4/c1-21(2)14-16-38(23-9-7-6-8-10-23)33-36-20-25(32(39)37(33)3)22-11-12-29(26(34)17-22)42-28-13-15-35-27-19-31(41-5)30(40-4)18-24(27)28/h6-13,15,17-21H,14,16H2,1-5H3
InChIKeyFQLCYEYJIXJYKU-UHFFFAOYSA-N
MW568.65 g/mol
LogP7.13
Rot. Bonds10

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

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one (PubChem CID 11858285) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one
PubChem CID11858285
Molecular FormulaC33H33FN4O4
Molecular Weight568.65 g/mol
Exact Mass568.25
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(N(CCC(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C33H33FN4O4/c1-21(2)14-16-38(23-9-7-6-8-10-23)33-36-20-25(32(39)37(33)3)22-11-12-29(26(34)17-22)42-28-13-15-35-27-19-31(41-5)30(40-4)18-24(27)28/h6-13,15,17-21H,14,16H2,1-5H3
InChIKeyFQLCYEYJIXJYKU-UHFFFAOYSA-N
XLogP7.13
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one
CID 11858193
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
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-methylphenyl)methyl]pyrimidin-4-one
CID 58170215
4-(2-fluoro-4-pyrimidin-5-ylphenoxy)-6,7-dimethoxyquinoline
CID 141201268
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
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 24864876
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
2-anilino-3-ethyl-5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]pyrimidin-4-one
CID 24865972
4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one (CID 11858285) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one is COc1cc2nccc(Oc3ccc(-c4cnc(N(CCC(C)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-(3-methylbutyl)anilino]pyrimidin-4-one?
The InChIKey is FQLCYEYJIXJYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-21(2)14-16-38(23-9-7-6-8-10-23)33-36-20-25(32(39)37(33)3)22-11-12-29(26(34)17-22)42-28-13-15-35-27-19-31(41-5)30(40-4)18-24(27)28/h6-13,15,17-21H,14,16H2,1-5H3.
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one has a molecular weight of 568.65 g/mol, XLogP of 7.13, 10 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-(3-methylbutyl)anilino]pyrimidin-4-one is sourced from PubChem (CID 11858285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).