7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one

C17H19N5O3 — CID 136598688

IUPAC7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one
SMILESCC(C)(C#Cc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C17H19N5O3/c1-17(2,21-7-5-18-6-8-21)4-3-12-9-14-13(10-15(12)22(24)25)16(23)20-11-19-14/h9-11,18H,5-8H2,1-2H3,(H,19,20,23)
InChIKeyWVPXANIRUHWBGG-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.87
Rot. Bonds2

About 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one

7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one (PubChem CID 136598688) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one
PubChem CID136598688
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one
SMILESCC(C)(C#Cc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C17H19N5O3/c1-17(2,21-7-5-18-6-8-21)4-3-12-9-14-13(10-15(12)22(24)25)16(23)20-11-19-14/h9-11,18H,5-8H2,1-2H3,(H,19,20,23)
InChIKeyWVPXANIRUHWBGG-UHFFFAOYSA-N
XLogP0.87
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one (CID 136598688) is 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one is CC(C)(C#Cc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one?
The InChIKey is WVPXANIRUHWBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-17(2,21-7-5-18-6-8-21)4-3-12-9-14-13(10-15(12)22(24)25)16(23)20-11-19-14/h9-11,18H,5-8H2,1-2H3,(H,19,20,23).
What are the key properties of 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one?
7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one has a molecular weight of 341.37 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 136598688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).