2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

C22H24N6O4 — CID 135891490

IUPAC2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCN(C)c1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N6O4/c1-25(2)18-8-7-15(13-19(18)28(31)32)22(30)27-11-9-26(10-12-27)14-20-23-17-6-4-3-5-16(17)21(29)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,29)
InChIKeyYTOOXRVUXSIFQR-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.86
Rot. Bonds5

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

2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135891490) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135891490
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCN(C)c1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N6O4/c1-25(2)18-8-7-15(13-19(18)28(31)32)22(30)27-11-9-26(10-12-27)14-20-23-17-6-4-3-5-16(17)21(29)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,29)
InChIKeyYTOOXRVUXSIFQR-UHFFFAOYSA-N
XLogP1.86
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.86
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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Related Compounds

2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135892404
2-[[4-(6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963619
3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
CID 135962139
2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-[2-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136513777
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
2-[[4-(4-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963194

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135891490) is 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is CN(C)c1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is YTOOXRVUXSIFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-25(2)18-8-7-15(13-19(18)28(31)32)22(30)27-11-9-26(10-12-27)14-20-23-17-6-4-3-5-16(17)21(29)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,29).
What are the key properties of 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 436.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135891490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).