2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one

C20H23N5O3 — CID 65389147

IUPAC2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one
SMILESCNCCCN(C)Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H23N5O3/c1-21-11-6-12-23(2)14-19-22-18-10-9-16(25(27)28)13-17(18)20(26)24(19)15-7-4-3-5-8-15/h3-5,7-10,13,21H,6,11-12,14H2,1-2H3
InChIKeyDTATUTSIMYDHEH-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.34
Rot. Bonds8

About 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one

2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one (PubChem CID 65389147) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one
PubChem CID65389147
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one
SMILESCNCCCN(C)Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H23N5O3/c1-21-11-6-12-23(2)14-19-22-18-10-9-16(25(27)28)13-17(18)20(26)24(19)15-7-4-3-5-8-15/h3-5,7-10,13,21H,6,11-12,14H2,1-2H3
InChIKeyDTATUTSIMYDHEH-UHFFFAOYSA-N
XLogP2.34
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one (CID 65389147) is 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one is CNCCCN(C)Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one?
The InChIKey is DTATUTSIMYDHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-21-11-6-12-23(2)14-19-22-18-10-9-16(25(27)28)13-17(18)20(26)24(19)15-7-4-3-5-8-15/h3-5,7-10,13,21H,6,11-12,14H2,1-2H3.
What are the key properties of 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one?
2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one has a molecular weight of 381.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one is sourced from PubChem (CID 65389147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).