2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine

C16H13N4+ — CID 147909432

IUPAC2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine
SMILESNC1=NC(C2=[N+]=Cc3ccccc32)Nc2ccccc21
InChIInChI=1S/C16H13N4/c17-15-12-7-3-4-8-13(12)19-16(20-15)14-11-6-2-1-5-10(11)9-18-14/h1-9,16,19H,(H2,17,20)/q+1
InChIKeyUMSHTLPOUILYPO-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.13
Rot. Bonds1

About 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine

2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine (PubChem CID 147909432) has the molecular formula C16H13N4+ and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound Name2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine
PubChem CID147909432
Molecular FormulaC16H13N4+
Molecular Weight261.31 g/mol
Exact Mass261.11
IUPAC Name2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine
SMILESNC1=NC(C2=[N+]=Cc3ccccc32)Nc2ccccc21
InChIInChI=1S/C16H13N4/c17-15-12-7-3-4-8-13(12)19-16(20-15)14-11-6-2-1-5-10(11)9-18-14/h1-9,16,19H,(H2,17,20)/q+1
InChIKeyUMSHTLPOUILYPO-UHFFFAOYSA-N
XLogP1.13
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine?
The IUPAC name of 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine (CID 147909432) is 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine is NC1=NC(C2=[N+]=Cc3ccccc32)Nc2ccccc21.
What is the InChIKey of 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine?
The InChIKey is UMSHTLPOUILYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N4/c17-15-12-7-3-4-8-13(12)19-16(20-15)14-11-6-2-1-5-10(11)9-18-14/h1-9,16,19H,(H2,17,20)/q+1.
What are the key properties of 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine?
2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine has a molecular weight of 261.31 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoindol-2-ium-1-yl-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 147909432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).