N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide

C29H25FN4O5 — CID 123726903

IUPACN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4=CN(C)CN(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
InChIInChI=1S/C29H25FN4O5/c1-33-16-23(29(36)34(17-33)20-8-4-18(30)5-9-20)28(35)32-19-6-10-21(11-7-19)39-25-12-13-31-24-15-27(38-3)26(37-2)14-22(24)25/h4-16H,17H2,1-3H3,(H,32,35)
InChIKeySXISLNMCBDGVLD-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.94
Rot. Bonds7

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide (PubChem CID 123726903) has the molecular formula C29H25FN4O5 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide
PubChem CID123726903
Molecular FormulaC29H25FN4O5
Molecular Weight528.54 g/mol
Exact Mass528.18
IUPAC NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4=CN(C)CN(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
InChIInChI=1S/C29H25FN4O5/c1-33-16-23(29(36)34(17-33)20-8-4-18(30)5-9-20)28(35)32-19-6-10-21(11-7-19)39-25-12-13-31-24-15-27(38-3)26(37-2)14-22(24)25/h4-16H,17H2,1-3H3,(H,32,35)
InChIKeySXISLNMCBDGVLD-UHFFFAOYSA-N
XLogP4.94
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452624
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide
CID 56847543
trans-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162648053
1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 72673581
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide
CID 45483392
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide (CID 123726903) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4=CN(C)CN(c5ccc(F)cc5)C4=O)cc3)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide?
The InChIKey is SXISLNMCBDGVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O5/c1-33-16-23(29(36)34(17-33)20-8-4-18(30)5-9-20)28(35)32-19-6-10-21(11-7-19)39-25-12-13-31-24-15-27(38-3)26(37-2)14-22(24)25/h4-16H,17H2,1-3H3,(H,32,35).
What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide?
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide is sourced from PubChem (CID 123726903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).