3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one

C20H24N4O3 — CID 19423536

IUPAC3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESCCN(CC)CCN1C(=O)Nc2ccc([N+](=O)[O-])cc2C1c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-3-22(4-2)12-13-23-19(15-8-6-5-7-9-15)17-14-16(24(26)27)10-11-18(17)21-20(23)25/h5-11,14,19H,3-4,12-13H2,1-2H3,(H,21,25)
InChIKeyYTNHARQYUBXHBQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.87
Rot. Bonds7

About 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one

3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one (PubChem CID 19423536) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one
PubChem CID19423536
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESCCN(CC)CCN1C(=O)Nc2ccc([N+](=O)[O-])cc2C1c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-3-22(4-2)12-13-23-19(15-8-6-5-7-9-15)17-14-16(24(26)27)10-11-18(17)21-20(23)25/h5-11,14,19H,3-4,12-13H2,1-2H3,(H,21,25)
InChIKeyYTNHARQYUBXHBQ-UHFFFAOYSA-N
XLogP3.87
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one (CID 19423536) is 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one is CCN(CC)CCN1C(=O)Nc2ccc([N+](=O)[O-])cc2C1c1ccccc1.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one?
The InChIKey is YTNHARQYUBXHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-22(4-2)12-13-23-19(15-8-6-5-7-9-15)17-14-16(24(26)27)10-11-18(17)21-20(23)25/h5-11,14,19H,3-4,12-13H2,1-2H3,(H,21,25).
What are the key properties of 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one?
3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one has a molecular weight of 368.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 19423536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).