4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine

C30H33F3N6O — CID 144691896

IUPAC4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine
SMILESC=C1C=C(c2ccc(C=O)cc2)N(CCCC(F)(F)F)c2nc(-c3ccc(C#N)cc3)cn21.CNCCN(C)C
InChIInChI=1S/C25H19F3N4O.C5H14N2/c1-17-13-23(21-9-5-19(16-33)6-10-21)31(12-2-11-25(26,27)28)24-30-22(15-32(17)24)20-7-3-18(14-29)4-8-20;1-6-4-5-7(2)3/h3-10,13,15-16H,1-2,11-12H2;6H,4-5H2,1-3H3
InChIKeyRULQEKADZUXMTF-UHFFFAOYSA-N
MW550.63 g/mol
LogP5.68
Rot. Bonds9

About 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine

4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 144691896) has the molecular formula C30H33F3N6O and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine
PubChem CID144691896
Molecular FormulaC30H33F3N6O
Molecular Weight550.63 g/mol
Exact Mass550.27
IUPAC Name4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine
SMILESC=C1C=C(c2ccc(C=O)cc2)N(CCCC(F)(F)F)c2nc(-c3ccc(C#N)cc3)cn21.CNCCN(C)C
InChIInChI=1S/C25H19F3N4O.C5H14N2/c1-17-13-23(21-9-5-19(16-33)6-10-21)31(12-2-11-25(26,27)28)24-30-22(15-32(17)24)20-7-3-18(14-29)4-8-20;1-6-4-5-7(2)3/h3-10,13,15-16H,1-2,11-12H2;6H,4-5H2,1-3H3
InChIKeyRULQEKADZUXMTF-UHFFFAOYSA-N
XLogP5.68
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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4-(5-Imidazol-1-ylmethyl-pyridin-2-yl)-benzaldehyde
CID 70683111
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Benzamide, N-[3-[4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-1-yl]propyl]-
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3-methyl-N-(1-methyl-5-phenylimidazol-2-yl)benzamide
CID 132186337
4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile
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US9908886, Example 48
CID 117749578

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine (CID 144691896) is 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine is C=C1C=C(c2ccc(C=O)cc2)N(CCCC(F)(F)F)c2nc(-c3ccc(C#N)cc3)cn21.CNCCN(C)C.
What is the InChIKey of 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is RULQEKADZUXMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O.C5H14N2/c1-17-13-23(21-9-5-19(16-33)6-10-21)31(12-2-11-25(26,27)28)24-30-22(15-32(17)24)20-7-3-18(14-29)4-8-20;1-6-4-5-7(2)3/h3-10,13,15-16H,1-2,11-12H2;6H,4-5H2,1-3H3.
What are the key properties of 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine?
4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 550.63 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-formylphenyl)-5-methylidene-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-2-yl]benzonitrile;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 144691896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).