4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline

C19H19N5O2 — CID 3155791

IUPAC4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C19H19N5O2/c25-24(26)16-6-7-18-17(12-16)19(21-14-20-18)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyHOPZQKSIERKYJI-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.86
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline

4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline (PubChem CID 3155791) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
PubChem CID3155791
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
SMILESO=[N+]([O-])c1ccc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C19H19N5O2/c25-24(26)16-6-7-18-17(12-16)19(21-14-20-18)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyHOPZQKSIERKYJI-UHFFFAOYSA-N
XLogP2.86
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline (CID 3155791) is 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline is O=[N+]([O-])c1ccc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline?
The InChIKey is HOPZQKSIERKYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-24(26)16-6-7-18-17(12-16)19(21-14-20-18)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline?
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline has a molecular weight of 349.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline is sourced from PubChem (CID 3155791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).