5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

C26H32N4O — CID 68519485

IUPAC5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
SMILESCOc1ccc(N(C)c2nc(N)nc3cccc(CC=C(C)CCC=C(C)C)c23)cc1
InChIInChI=1S/C26H32N4O/c1-18(2)8-6-9-19(3)12-13-20-10-7-11-23-24(20)25(29-26(27)28-23)30(4)21-14-16-22(31-5)17-15-21/h7-8,10-12,14-17H,6,9,13H2,1-5H3,(H2,27,28,29)
InChIKeySFSIFFYDXUEHSJ-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.22
Rot. Bonds8

About 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine (PubChem CID 68519485) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
PubChem CID68519485
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
SMILESCOc1ccc(N(C)c2nc(N)nc3cccc(CC=C(C)CCC=C(C)C)c23)cc1
InChIInChI=1S/C26H32N4O/c1-18(2)8-6-9-19(3)12-13-20-10-7-11-23-24(20)25(29-26(27)28-23)30(4)21-14-16-22(31-5)17-15-21/h7-8,10-12,14-17H,6,9,13H2,1-5H3,(H2,27,28,29)
InChIKeySFSIFFYDXUEHSJ-UHFFFAOYSA-N
XLogP6.22
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The IUPAC name of 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine (CID 68519485) is 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine is COc1ccc(N(C)c2nc(N)nc3cccc(CC=C(C)CCC=C(C)C)c23)cc1.
What is the InChIKey of 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The InChIKey is SFSIFFYDXUEHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18(2)8-6-9-19(3)12-13-20-10-7-11-23-24(20)25(29-26(27)28-23)30(4)21-14-16-22(31-5)17-15-21/h7-8,10-12,14-17H,6,9,13H2,1-5H3,(H2,27,28,29).
What are the key properties of 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine has a molecular weight of 416.57 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 68519485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).