2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane

C25H33N5O — CID 145213746

IUPAC2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane
SMILESCC.CCc1nccn1-c1ccc(C2C(C#N)=C(N)OC(C)=C2/C(=N/C)C(C)C)cc1
InChIInChI=1S/C23H27N5O.C2H6/c1-6-19-27-11-12-28(19)17-9-7-16(8-10-17)21-18(13-24)23(25)29-15(4)20(21)22(26-5)14(2)3;1-2/h7-12,14,21H,6,25H2,1-5H3;1-2H3/b26-22+;
InChIKeyQUYRROOVDPDZGR-LIUXSCBKSA-N
MW419.57 g/mol
LogP5.27
Rot. Bonds5

About 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane

2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane (PubChem CID 145213746) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane
PubChem CID145213746
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane
SMILESCC.CCc1nccn1-c1ccc(C2C(C#N)=C(N)OC(C)=C2/C(=N/C)C(C)C)cc1
InChIInChI=1S/C23H27N5O.C2H6/c1-6-19-27-11-12-28(19)17-9-7-16(8-10-17)21-18(13-24)23(25)29-15(4)20(21)22(26-5)14(2)3;1-2/h7-12,14,21H,6,25H2,1-5H3;1-2H3/b26-22+;
InChIKeyQUYRROOVDPDZGR-LIUXSCBKSA-N
XLogP5.27
TPSA89.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane?
The IUPAC name of 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane (CID 145213746) is 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane.
What is the SMILES notation for 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane?
The canonical SMILES for 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane is CC.CCc1nccn1-c1ccc(C2C(C#N)=C(N)OC(C)=C2/C(=N/C)C(C)C)cc1.
What is the InChIKey of 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane?
The InChIKey is QUYRROOVDPDZGR-LIUXSCBKSA-N. The full InChI is InChI=1S/C23H27N5O.C2H6/c1-6-19-27-11-12-28(19)17-9-7-16(8-10-17)21-18(13-24)23(25)29-15(4)20(21)22(26-5)14(2)3;1-2/h7-12,14,21H,6,25H2,1-5H3;1-2H3/b26-22+;.
What are the key properties of 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane?
2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane has a molecular weight of 419.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-ethylimidazol-1-yl)phenyl]-6-methyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-4H-pyran-3-carbonitrile;ethane is sourced from PubChem (CID 145213746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).