5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one

C15H11N5O — CID 169491331

IUPAC5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one
SMILES[H]/N=C1\c2c(nc[nH]c2=O)C=CC1c1cccc2[nH]ncc12
InChIInChI=1S/C15H11N5O/c16-14-9(4-5-12-13(14)15(21)18-7-17-12)8-2-1-3-11-10(8)6-19-20-11/h1-7,9,16H,(H,19,20)(H,17,18,21)/b16-14-
InChIKeyDANGORHDNODFCN-PEZBUJJGSA-N
MW277.29 g/mol
LogP1.82
Rot. Bonds1

About 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one

5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one (PubChem CID 169491331) has the molecular formula C15H11N5O and a molecular weight of 277.29 g/mol. Its IUPAC name is 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one.

Molecular Properties

Compound Name5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one
PubChem CID169491331
Molecular FormulaC15H11N5O
Molecular Weight277.29 g/mol
Exact Mass277.10
IUPAC Name5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one
SMILES[H]/N=C1\c2c(nc[nH]c2=O)C=CC1c1cccc2[nH]ncc12
InChIInChI=1S/C15H11N5O/c16-14-9(4-5-12-13(14)15(21)18-7-17-12)8-2-1-3-11-10(8)6-19-20-11/h1-7,9,16H,(H,19,20)(H,17,18,21)/b16-14-
InChIKeyDANGORHDNODFCN-PEZBUJJGSA-N
XLogP1.82
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one?
The IUPAC name of 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one (CID 169491331) is 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one.
What is the SMILES notation for 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one?
The canonical SMILES for 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one is [H]/N=C1\c2c(nc[nH]c2=O)C=CC1c1cccc2[nH]ncc12.
What is the InChIKey of 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one?
The InChIKey is DANGORHDNODFCN-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H11N5O/c16-14-9(4-5-12-13(14)15(21)18-7-17-12)8-2-1-3-11-10(8)6-19-20-11/h1-7,9,16H,(H,19,20)(H,17,18,21)/b16-14-.
What are the key properties of 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one?
5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one has a molecular weight of 277.29 g/mol, XLogP of 1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-(1H-indazol-4-yl)-3,6-dihydroquinazolin-4-one is sourced from PubChem (CID 169491331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).