1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide

C17H23BrN4O4 — CID 22923380

IUPAC1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide
SMILESBr.CC(C)Cn1c(=O)n(C2CCNCC2)c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H22N4O4.BrH/c1-11(2)10-19-15-4-3-13(21(24)25)9-14(15)16(22)20(17(19)23)12-5-7-18-8-6-12;/h3-4,9,11-12,18H,5-8,10H2,1-2H3;1H
InChIKeyZOWCNZZXRYHJPB-UHFFFAOYSA-N
MW427.30 g/mol
LogP2.23
Rot. Bonds4

About 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide

1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide (PubChem CID 22923380) has the molecular formula C17H23BrN4O4 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide.

Molecular Properties

Compound Name1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide
PubChem CID22923380
Molecular FormulaC17H23BrN4O4
Molecular Weight427.30 g/mol
Exact Mass426.09
IUPAC Name1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide
SMILESBr.CC(C)Cn1c(=O)n(C2CCNCC2)c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H22N4O4.BrH/c1-11(2)10-19-15-4-3-13(21(24)25)9-14(15)16(22)20(17(19)23)12-5-7-18-8-6-12;/h3-4,9,11-12,18H,5-8,10H2,1-2H3;1H
InChIKeyZOWCNZZXRYHJPB-UHFFFAOYSA-N
XLogP2.23
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide?
The IUPAC name of 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide (CID 22923380) is 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide.
What is the SMILES notation for 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide?
The canonical SMILES for 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide is Br.CC(C)Cn1c(=O)n(C2CCNCC2)c(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide?
The InChIKey is ZOWCNZZXRYHJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4.BrH/c1-11(2)10-19-15-4-3-13(21(24)25)9-14(15)16(22)20(17(19)23)12-5-7-18-8-6-12;/h3-4,9,11-12,18H,5-8,10H2,1-2H3;1H.
What are the key properties of 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide?
1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide has a molecular weight of 427.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-6-nitro-3-piperidin-4-ylquinazoline-2,4-dione;hydrobromide is sourced from PubChem (CID 22923380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).