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

C24H25N3O2 — CID 144501059

IUPAC6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc(OC)c3OC)ccc2n1
InChIInChI=1S/C24H25N3O2/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/h6-15H,2H2,1,3-5H3,(H,25,26,27)/b8-6-,16-10+
InChIKeyKQIGEPJVXQSODN-YTRFMEJKSA-N
MW387.48 g/mol
LogP5.50
Rot. Bonds7

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

6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine (PubChem CID 144501059) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine
PubChem CID144501059
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc(OC)c3OC)ccc2n1
InChIInChI=1S/C24H25N3O2/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/h6-15H,2H2,1,3-5H3,(H,25,26,27)/b8-6-,16-10+
InChIKeyKQIGEPJVXQSODN-YTRFMEJKSA-N
XLogP5.50
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.50
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?
The IUPAC name of 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine (CID 144501059) is 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine.
What is the SMILES notation for 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine?
The canonical SMILES for 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine is C=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3cccc(OC)c3OC)ccc2n1.
What is the InChIKey of 6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine?
The InChIKey is KQIGEPJVXQSODN-YTRFMEJKSA-N. The full InChI is InChI=1S/C24H25N3O2/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/h6-15H,2H2,1,3-5H3,(H,25,26,27)/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?
6-(2,3-dimethoxyphenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-methylquinazolin-4-amine has a molecular weight of 387.48 g/mol, XLogP of 5.50, 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 is sourced from PubChem (CID 144501059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).