2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one

C25H23N5O3 — CID 167440241

IUPAC2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)nc2ccccc12
InChIInChI=1S/C25H23N5O3/c31-25-22-3-1-2-4-23(22)26-24(27-25)19-7-5-18(6-8-19)17-28-13-15-29(16-14-28)20-9-11-21(12-10-20)30(32)33/h1-12H,13-17H2,(H,26,27,31)
InChIKeyCWYJRJRGBJTPEF-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.82
Rot. Bonds5

About 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one

2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one (PubChem CID 167440241) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
PubChem CID167440241
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)nc2ccccc12
InChIInChI=1S/C25H23N5O3/c31-25-22-3-1-2-4-23(22)26-24(27-25)19-7-5-18(6-8-19)17-28-13-15-29(16-14-28)20-9-11-21(12-10-20)30(32)33/h1-12H,13-17H2,(H,26,27,31)
InChIKeyCWYJRJRGBJTPEF-UHFFFAOYSA-N
XLogP3.82
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
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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Related Compounds

6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
CID 167440252
2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one
CID 168553083
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168514605
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
CID 71454922
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
N-(4-nitrophenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 155558818

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one (CID 167440241) is 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)nc2ccccc12.
What is the InChIKey of 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one?
The InChIKey is CWYJRJRGBJTPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c31-25-22-3-1-2-4-23(22)26-24(27-25)19-7-5-18(6-8-19)17-28-13-15-29(16-14-28)20-9-11-21(12-10-20)30(32)33/h1-12H,13-17H2,(H,26,27,31).
What are the key properties of 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one?
2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one has a molecular weight of 441.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 167440241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).