4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde

C27H32F4N6O2 — CID 169118173

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde
SMILESC1CCCCC1.Cc1cnc(-c2cc(/C=C\N(C)C)c(C=O)cc2F)nc1.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C16H16FN3O.C6H12.C5H4F3N3O/c1-11-8-18-16(19-9-11)14-6-12(4-5-20(2)3)13(10-21)7-15(14)17;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-10H,1-3H3;1-6H2;1H,(H3,9,11,12)/b5-4-;;
InChIKeyKJQYOEINUKPWPT-WNCVTPEDSA-N
MW548.59 g/mol
LogP5.65
Rot. Bonds4

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde (PubChem CID 169118173) has the molecular formula C27H32F4N6O2 and a molecular weight of 548.59 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde
PubChem CID169118173
Molecular FormulaC27H32F4N6O2
Molecular Weight548.59 g/mol
Exact Mass548.25
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde
SMILESC1CCCCC1.Cc1cnc(-c2cc(/C=C\N(C)C)c(C=O)cc2F)nc1.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C16H16FN3O.C6H12.C5H4F3N3O/c1-11-8-18-16(19-9-11)14-6-12(4-5-20(2)3)13(10-21)7-15(14)17;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-10H,1-3H3;1-6H2;1H,(H3,9,11,12)/b5-4-;;
InChIKeyKJQYOEINUKPWPT-WNCVTPEDSA-N
XLogP5.65
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde (CID 169118173) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde is C1CCCCC1.Cc1cnc(-c2cc(/C=C\N(C)C)c(C=O)cc2F)nc1.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde?
The InChIKey is KJQYOEINUKPWPT-WNCVTPEDSA-N. The full InChI is InChI=1S/C16H16FN3O.C6H12.C5H4F3N3O/c1-11-8-18-16(19-9-11)14-6-12(4-5-20(2)3)13(10-21)7-15(14)17;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-10H,1-3H3;1-6H2;1H,(H3,9,11,12)/b5-4-;;.
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde has a molecular weight of 548.59 g/mol, XLogP of 5.65, 4 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;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde is sourced from PubChem (CID 169118173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).