[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium

C24H22N5O+ — CID 163575598

IUPAC[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc([NH2+]Cc3ccccc3)ccc2n1
InChIInChI=1S/C24H21N5O/c25-24-27-21-11-10-19(26-13-16-6-2-1-3-7-16)12-20(21)22(28-24)23(30)29-14-17-8-4-5-9-18(17)15-29/h1-12,26H,13-15H2,(H2,25,27,28)/p+1
InChIKeyGDEOOWXZNSMOFX-UHFFFAOYSA-O
MW396.47 g/mol
LogP2.76
Rot. Bonds4

About [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium

[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium (PubChem CID 163575598) has the molecular formula C24H22N5O+ and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium.

Molecular Properties

Compound Name[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium
PubChem CID163575598
Molecular FormulaC24H22N5O+
Molecular Weight396.47 g/mol
Exact Mass396.18
IUPAC Name[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc([NH2+]Cc3ccccc3)ccc2n1
InChIInChI=1S/C24H21N5O/c25-24-27-21-11-10-19(26-13-16-6-2-1-3-7-16)12-20(21)22(28-24)23(30)29-14-17-8-4-5-9-18(17)15-29/h1-12,26H,13-15H2,(H2,25,27,28)/p+1
InChIKeyGDEOOWXZNSMOFX-UHFFFAOYSA-O
XLogP2.76
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium?
The IUPAC name of [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium (CID 163575598) is [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium.
What is the SMILES notation for [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium?
The canonical SMILES for [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc([NH2+]Cc3ccccc3)ccc2n1.
What is the InChIKey of [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium?
The InChIKey is GDEOOWXZNSMOFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N5O/c25-24-27-21-11-10-19(26-13-16-6-2-1-3-7-16)12-20(21)22(28-24)23(30)29-14-17-8-4-5-9-18(17)15-29/h1-12,26H,13-15H2,(H2,25,27,28)/p+1.
What are the key properties of [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium?
[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium has a molecular weight of 396.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-benzylazanium is sourced from PubChem (CID 163575598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).