6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane

C26H31N3O2 — CID 144501058

IUPAC6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc(OC)c3OC)ccc2n1.CC
InChIInChI=1S/C24H25N3O2.C2H6/c1-6-8-10-16(7-2)23-26-20-14-13-17(15-19(20)24(25-3)27-23)18-11-9-12-21(28-4)22(18)29-5;1-2/h6-15H,2H2,1,3-5H3,(H,25,26,27);1-2H3/b8-6-,16-10+;
InChIKeyWDFFKELAAHYKRA-IDMJAFQXSA-N
MW417.55 g/mol
LogP6.53
Rot. Bonds7

About 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane

6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane (PubChem CID 144501058) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane.

Molecular Properties

Compound Name6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane
PubChem CID144501058
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc(OC)c3OC)ccc2n1.CC
InChIInChI=1S/C24H25N3O2.C2H6/c1-6-8-10-16(7-2)23-26-20-14-13-17(15-19(20)24(25-3)27-23)18-11-9-12-21(28-4)22(18)29-5;1-2/h6-15H,2H2,1,3-5H3,(H,25,26,27);1-2H3/b8-6-,16-10+;
InChIKeyWDFFKELAAHYKRA-IDMJAFQXSA-N
XLogP6.53
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane?
The IUPAC name of 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane (CID 144501058) is 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane.
What is the SMILES notation for 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane?
The canonical SMILES for 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane is C=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc(OC)c3OC)ccc2n1.CC.
What is the InChIKey of 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane?
The InChIKey is WDFFKELAAHYKRA-IDMJAFQXSA-N. The full InChI is InChI=1S/C24H25N3O2.C2H6/c1-6-8-10-16(7-2)23-26-20-14-13-17(15-19(20)24(25-3)27-23)18-11-9-12-21(28-4)22(18)29-5;1-2/h6-15H,2H2,1,3-5H3,(H,25,26,27);1-2H3/b8-6-,16-10+;.
What are the key properties of 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane?
6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane has a molecular weight of 417.55 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine;ethane is sourced from PubChem (CID 144501058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).