4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde

C25H27ClF4N6O2 — CID 169118115

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde
SMILESCCCCCCN(C)/C=C\c1cc(-c2ncc(Cl)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H23ClFN3O.C5H4F3N3O/c1-3-4-5-6-8-25(2)9-7-15-10-18(19(22)11-16(15)14-26)20-23-12-17(21)13-24-20;6-5(7,8)3-2(9)1-10-11-4(3)12/h7,9-14H,3-6,8H2,1-2H3;1H,(H3,9,11,12)/b9-7-;
InChIKeyNJRAIJLGXMKJQC-VILQZVERSA-N
MW554.98 g/mol
LogP5.60
Rot. Bonds9

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde (PubChem CID 169118115) has the molecular formula C25H27ClF4N6O2 and a molecular weight of 554.98 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde
PubChem CID169118115
Molecular FormulaC25H27ClF4N6O2
Molecular Weight554.98 g/mol
Exact Mass554.18
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde
SMILESCCCCCCN(C)/C=C\c1cc(-c2ncc(Cl)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H23ClFN3O.C5H4F3N3O/c1-3-4-5-6-8-25(2)9-7-15-10-18(19(22)11-16(15)14-26)20-23-12-17(21)13-24-20;6-5(7,8)3-2(9)1-10-11-4(3)12/h7,9-14H,3-6,8H2,1-2H3;1H,(H3,9,11,12)/b9-7-;
InChIKeyNJRAIJLGXMKJQC-VILQZVERSA-N
XLogP5.60
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.98
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde (CID 169118115) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde is CCCCCCN(C)/C=C\c1cc(-c2ncc(Cl)cn2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde?
The InChIKey is NJRAIJLGXMKJQC-VILQZVERSA-N. The full InChI is InChI=1S/C20H23ClFN3O.C5H4F3N3O/c1-3-4-5-6-8-25(2)9-7-15-10-18(19(22)11-16(15)14-26)20-23-12-17(21)13-24-20;6-5(7,8)3-2(9)1-10-11-4(3)12/h7,9-14H,3-6,8H2,1-2H3;1H,(H3,9,11,12)/b9-7-;.
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde has a molecular weight of 554.98 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde is sourced from PubChem (CID 169118115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).