N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide

C30H26F2N4O6 — CID 126618047

IUPACN-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESC=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)c2cn(C)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C30H26F2N4O6/c1-6-24(20-14-26(40-4)27(41-5)15-23(20)33-2)42-25-12-9-18(13-22(25)32)34-28(37)21-16-35(3)30(39)36(29(21)38)19-10-7-17(31)8-11-19/h6-16H,2H2,1,3-5H3,(H,34,37)/b24-6+
InChIKeyHWFWXKJVTTVSNN-GFXGDVFHSA-N
MW576.56 g/mol
LogP4.86
Rot. Bonds9

About N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide

N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 126618047) has the molecular formula C30H26F2N4O6 and a molecular weight of 576.56 g/mol. Its IUPAC name is N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID126618047
Molecular FormulaC30H26F2N4O6
Molecular Weight576.56 g/mol
Exact Mass576.18
IUPAC NameN-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESC=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)c2cn(C)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F
InChIInChI=1S/C30H26F2N4O6/c1-6-24(20-14-26(40-4)27(41-5)15-23(20)33-2)42-25-12-9-18(13-22(25)32)34-28(37)21-16-35(3)30(39)36(29(21)38)19-10-7-17(31)8-11-19/h6-16H,2H2,1,3-5H3,(H,34,37)/b24-6+
InChIKeyHWFWXKJVTTVSNN-GFXGDVFHSA-N
XLogP4.86
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-cyano-N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-5-prop-1-en-2-ylpyridine-3-carboxamide
CID 166850557
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230865
N-[4-[(6,7-dimethoxy-1,2-dihydroquinolin-4-yl)oxy]-3-fluorophenyl]-1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 121486337
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-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452587
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]-3-(4-fluorophenyl)-1-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452652
2-amino-4-fluoro-N-(3-fluoro-4-methoxyphenyl)benzamide
CID 63109763
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-methyl-6-(methylaminomethyl)-2-oxopyridine-3-carboxamide
CID 146432134
N-(3-fluoro-4-methylphenyl)-4-methoxy-1-methyl-6-oxopyridine-3-carboxamide
CID 91814006
N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 169150268
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide
CID 71576566

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide (CID 126618047) is N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide is C=Nc1cc(OC)c(OC)cc1/C(=C\C)Oc1ccc(NC(=O)c2cn(C)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F.
What is the InChIKey of N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is HWFWXKJVTTVSNN-GFXGDVFHSA-N. The full InChI is InChI=1S/C30H26F2N4O6/c1-6-24(20-14-26(40-4)27(41-5)15-23(20)33-2)42-25-12-9-18(13-22(25)32)34-28(37)21-16-35(3)30(39)36(29(21)38)19-10-7-17(31)8-11-19/h6-16H,2H2,1,3-5H3,(H,34,37)/b24-6+.
What are the key properties of N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 576.56 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 126618047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).