2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile

C23H20N4 — CID 144501453

IUPAC2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2ccc(-c3ccccc3C#N)cc2n1
InChIInChI=1S/C23H20N4/c1-4-6-9-16(5-2)22-26-21-14-17(12-13-20(21)23(25-3)27-22)19-11-8-7-10-18(19)15-24/h4-14H,2H2,1,3H3,(H,25,26,27)/b6-4-,16-9+
InChIKeyRBFPHYXCEIRJRN-MWPQJANJSA-N
MW352.44 g/mol
LogP5.36
Rot. Bonds5

About 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile

2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile (PubChem CID 144501453) has the molecular formula C23H20N4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile
PubChem CID144501453
Molecular FormulaC23H20N4
Molecular Weight352.44 g/mol
Exact Mass352.17
IUPAC Name2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2ccc(-c3ccccc3C#N)cc2n1
InChIInChI=1S/C23H20N4/c1-4-6-9-16(5-2)22-26-21-14-17(12-13-20(21)23(25-3)27-22)19-11-8-7-10-18(19)15-24/h4-14H,2H2,1,3H3,(H,25,26,27)/b6-4-,16-9+
InChIKeyRBFPHYXCEIRJRN-MWPQJANJSA-N
XLogP5.36
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile?
The IUPAC name of 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile (CID 144501453) is 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile.
What is the SMILES notation for 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile?
The canonical SMILES for 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile is C=C/C(=C\C=C/C)c1nc(NC)c2ccc(-c3ccccc3C#N)cc2n1.
What is the InChIKey of 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile?
The InChIKey is RBFPHYXCEIRJRN-MWPQJANJSA-N. The full InChI is InChI=1S/C23H20N4/c1-4-6-9-16(5-2)22-26-21-14-17(12-13-20(21)23(25-3)27-22)19-11-8-7-10-18(19)15-24/h4-14H,2H2,1,3H3,(H,25,26,27)/b6-4-,16-9+.
What are the key properties of 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile?
2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile has a molecular weight of 352.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-7-yl]benzonitrile is sourced from PubChem (CID 144501453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).