8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine

C24H24N6O2 — CID 139376695

IUPAC8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine
SMILESCOc1cc(/C=C/N)cc(OC)c1-c1cccc2c(N)nc(Nc3ccc(N)cc3)nc12
InChIInChI=1S/C24H24N6O2/c1-31-19-12-14(10-11-25)13-20(32-2)21(19)17-4-3-5-18-22(17)29-24(30-23(18)27)28-16-8-6-15(26)7-9-16/h3-13H,25-26H2,1-2H3,(H3,27,28,29,30)/b11-10+
InChIKeyFXULMLBWRIZSKR-ZHACJKMWSA-N
MW428.50 g/mol
LogP4.15
Rot. Bonds6

About 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine

8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine (PubChem CID 139376695) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine
PubChem CID139376695
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine
SMILESCOc1cc(/C=C/N)cc(OC)c1-c1cccc2c(N)nc(Nc3ccc(N)cc3)nc12
InChIInChI=1S/C24H24N6O2/c1-31-19-12-14(10-11-25)13-20(32-2)21(19)17-4-3-5-18-22(17)29-24(30-23(18)27)28-16-8-6-15(26)7-9-16/h3-13H,25-26H2,1-2H3,(H3,27,28,29,30)/b11-10+
InChIKeyFXULMLBWRIZSKR-ZHACJKMWSA-N
XLogP4.15
TPSA134.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine?
The IUPAC name of 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine (CID 139376695) is 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine?
The canonical SMILES for 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine is COc1cc(/C=C/N)cc(OC)c1-c1cccc2c(N)nc(Nc3ccc(N)cc3)nc12.
What is the InChIKey of 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine?
The InChIKey is FXULMLBWRIZSKR-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-31-19-12-14(10-11-25)13-20(32-2)21(19)17-4-3-5-18-22(17)29-24(30-23(18)27)28-16-8-6-15(26)7-9-16/h3-13H,25-26H2,1-2H3,(H3,27,28,29,30)/b11-10+.
What are the key properties of 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine?
8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine has a molecular weight of 428.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 139376695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).