4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide

C19H24N6O3 — CID 24508153

IUPAC4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide
SMILESCc1cc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1
InChIInChI=1S/C19H24N6O3/c1-12(2)19-21-13(3)10-17(22-19)24-8-6-23(7-9-24)15-5-4-14(18(20)26)11-16(15)25(27)28/h4-5,10-12H,6-9H2,1-3H3,(H2,20,26)
InChIKeyBQJUDAPHOQONJG-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.24
Rot. Bonds5

About 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide

4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide (PubChem CID 24508153) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide
PubChem CID24508153
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide
SMILESCc1cc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1
InChIInChI=1S/C19H24N6O3/c1-12(2)19-21-13(3)10-17(22-19)24-8-6-23(7-9-24)15-5-4-14(18(20)26)11-16(15)25(27)28/h4-5,10-12H,6-9H2,1-3H3,(H2,20,26)
InChIKeyBQJUDAPHOQONJG-UHFFFAOYSA-N
XLogP2.24
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.24
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'}

Analyze 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478614
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262
4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
CID 24587962
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 46631289
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide (CID 24508153) is 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide is Cc1cc(N2CCN(c3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)nc(C(C)C)n1.
What is the InChIKey of 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is BQJUDAPHOQONJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-12(2)19-21-13(3)10-17(22-19)24-8-6-23(7-9-24)15-5-4-14(18(20)26)11-16(15)25(27)28/h4-5,10-12H,6-9H2,1-3H3,(H2,20,26).
What are the key properties of 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide?
4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 24508153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).