N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide

C32H28F2N4O6 — CID 90452587

IUPACN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cn(CC(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C32H28F2N4O6/c1-18(2)16-37-17-23(31(40)38(32(37)41)21-8-5-19(33)6-9-21)30(39)36-20-7-10-27(24(34)13-20)44-26-11-12-35-25-15-29(43-4)28(42-3)14-22(25)26/h5-15,17-18H,16H2,1-4H3,(H,36,39)
InChIKeyOMBIFUBJRHPLKJ-UHFFFAOYSA-N
MW602.59 g/mol
LogP5.54
Rot. Bonds9

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 90452587) has the molecular formula C32H28F2N4O6 and a molecular weight of 602.59 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
PubChem CID90452587
Molecular FormulaC32H28F2N4O6
Molecular Weight602.59 g/mol
Exact Mass602.20
IUPAC NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cn(CC(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C32H28F2N4O6/c1-18(2)16-37-17-23(31(40)38(32(37)41)21-8-5-19(33)6-9-21)30(39)36-20-7-10-27(24(34)13-20)44-26-11-12-35-25-15-29(43-4)28(42-3)14-22(25)26/h5-15,17-18H,16H2,1-4H3,(H,36,39)
InChIKeyOMBIFUBJRHPLKJ-UHFFFAOYSA-N
XLogP5.54
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propylpyrimidine-5-carboxamide
CID 71576420
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452652
1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452614
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[1-(dimethylamino)-1,3-dioxobutan-2-yl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452655
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide
CID 71576566
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 90452671
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452624
[1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[3-fluoro-4-[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]carbamate
CID 121331871
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methyl-6-(methylaminomethyl)-2-oxopyridine-3-carboxamide
CID 146432134
[3-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
CID 121331935
1,3-bis(cyclopropylmethyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452665
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 56847425

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide (CID 90452587) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4cn(CC(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is OMBIFUBJRHPLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O6/c1-18(2)16-37-17-23(31(40)38(32(37)41)21-8-5-19(33)6-9-21)30(39)36-20-7-10-27(24(34)13-20)44-26-11-12-35-25-15-29(43-4)28(42-3)14-22(25)26/h5-15,17-18H,16H2,1-4H3,(H,36,39).
What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide?
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 602.59 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 90452587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).