2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol

C21H17N6O+ — CID 152919712

IUPAC2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol
SMILESNc1cccc(-c2nc3ccc(O)cc3c(Nc3ccc4[nH]ncc4c3)[nH+]2)c1
InChIInChI=1S/C21H16N6O/c22-14-3-1-2-12(8-14)20-25-19-7-5-16(28)10-17(19)21(26-20)24-15-4-6-18-13(9-15)11-23-27-18/h1-11,28H,22H2,(H,23,27)(H,24,25,26)/p+1
InChIKeyUIVICWJBKPDDSV-UHFFFAOYSA-O
MW369.41 g/mol
LogP3.62
Rot. Bonds3

About 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol

2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol (PubChem CID 152919712) has the molecular formula C21H17N6O+ and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol.

Molecular Properties

Compound Name2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol
PubChem CID152919712
Molecular FormulaC21H17N6O+
Molecular Weight369.41 g/mol
Exact Mass369.15
IUPAC Name2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol
SMILESNc1cccc(-c2nc3ccc(O)cc3c(Nc3ccc4[nH]ncc4c3)[nH+]2)c1
InChIInChI=1S/C21H16N6O/c22-14-3-1-2-12(8-14)20-25-19-7-5-16(28)10-17(19)21(26-20)24-15-4-6-18-13(9-15)11-23-27-18/h1-11,28H,22H2,(H,23,27)(H,24,25,26)/p+1
InChIKeyUIVICWJBKPDDSV-UHFFFAOYSA-O
XLogP3.62
TPSA113.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol?
The IUPAC name of 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol (CID 152919712) is 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol.
What is the SMILES notation for 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol?
The canonical SMILES for 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol is Nc1cccc(-c2nc3ccc(O)cc3c(Nc3ccc4[nH]ncc4c3)[nH+]2)c1.
What is the InChIKey of 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol?
The InChIKey is UIVICWJBKPDDSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N6O/c22-14-3-1-2-12(8-14)20-25-19-7-5-16(28)10-17(19)21(26-20)24-15-4-6-18-13(9-15)11-23-27-18/h1-11,28H,22H2,(H,23,27)(H,24,25,26)/p+1.
What are the key properties of 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol?
2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol has a molecular weight of 369.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4-(1H-indazol-5-ylamino)quinazolin-3-ium-6-ol is sourced from PubChem (CID 152919712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).