2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one

C28H29N5O4 — CID 46248305

IUPAC2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one
SMILESCOc1cccc(-n2c(CN3CCN(c4cc(C)ccc4C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C28H29N5O4/c1-19-7-8-20(2)26(15-19)31-13-11-30(12-14-31)18-27-29-25-10-9-22(33(35)36)17-24(25)28(34)32(27)21-5-4-6-23(16-21)37-3/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeyXVFZPVQUJUDGKA-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.24
Rot. Bonds6

About 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one

2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one (PubChem CID 46248305) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one
PubChem CID46248305
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one
SMILESCOc1cccc(-n2c(CN3CCN(c4cc(C)ccc4C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C28H29N5O4/c1-19-7-8-20(2)26(15-19)31-13-11-30(12-14-31)18-27-29-25-10-9-22(33(35)36)17-24(25)28(34)32(27)21-5-4-6-23(16-21)37-3/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeyXVFZPVQUJUDGKA-UHFFFAOYSA-N
XLogP4.24
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one
CID 24762047
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one
CID 46248314
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 4271756
2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 167631172
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
CID 46248309
3-amino-2-(3-methoxyphenyl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
CID 736911
6-methoxy-3-phenyl-2-propylquinazolin-4-one
CID 154639055
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one (CID 46248305) is 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one is COc1cccc(-n2c(CN3CCN(c4cc(C)ccc4C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one?
The InChIKey is XVFZPVQUJUDGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-19-7-8-20(2)26(15-19)31-13-11-30(12-14-31)18-27-29-25-10-9-22(33(35)36)17-24(25)28(34)32(27)21-5-4-6-23(16-21)37-3/h4-10,15-17H,11-14,18H2,1-3H3.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one?
2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one has a molecular weight of 499.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one is sourced from PubChem (CID 46248305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).