4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline

C24H21N5O2 — CID 71454922

IUPAC4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C24H21N5O2/c30-29(31)20-12-10-19(11-13-20)27-14-16-28(17-15-27)24-21-8-4-5-9-22(21)25-23(26-24)18-6-2-1-3-7-18/h1-13H,14-17H2
InChIKeyYWSAMOFKQPMTKN-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.53
Rot. Bonds4

About 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline

4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline (PubChem CID 71454922) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
PubChem CID71454922
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C24H21N5O2/c30-29(31)20-12-10-19(11-13-20)27-14-16-28(17-15-27)24-21-8-4-5-9-22(21)25-23(26-24)18-6-2-1-3-7-18/h1-13H,14-17H2
InChIKeyYWSAMOFKQPMTKN-UHFFFAOYSA-N
XLogP4.53
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline?
The IUPAC name of 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline (CID 71454922) is 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline.
What is the SMILES notation for 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline?
The canonical SMILES for 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline is O=[N+]([O-])c1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline?
The InChIKey is YWSAMOFKQPMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c30-29(31)20-12-10-19(11-13-20)27-14-16-28(17-15-27)24-21-8-4-5-9-22(21)25-23(26-24)18-6-2-1-3-7-18/h1-13H,14-17H2.
What are the key properties of 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline?
4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline has a molecular weight of 411.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline is sourced from PubChem (CID 71454922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).