4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C21H21N5O4 — CID 135821149

IUPAC4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4/c1-2-25(12-19-23-16-6-4-3-5-15(16)20(27)24-19)21(28)13-7-10-17(22-14-8-9-14)18(11-13)26(29)30/h3-7,10-11,14,22H,2,8-9,12H2,1H3,(H,23,24,27)
InChIKeyUDGDPEPWNOZABQ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.07
Rot. Bonds7

About 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135821149) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135821149
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4/c1-2-25(12-19-23-16-6-4-3-5-15(16)20(27)24-19)21(28)13-7-10-17(22-14-8-9-14)18(11-13)26(29)30/h3-7,10-11,14,22H,2,8-9,12H2,1H3,(H,23,24,27)
InChIKeyUDGDPEPWNOZABQ-UHFFFAOYSA-N
XLogP3.07
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 137309633
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135857848
4-(cyclopropylamino)-N-ethyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78855043
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
CID 135955248
N-ethyl-3-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135848570
2-cyclopropyl-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]quinoline-4-carboxamide
CID 137317997
N-ethyl-2-methoxy-5-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 137301747
N-ethyl-3-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821232
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-indole-2-carboxamide
CID 135821179
5-cyclopropyl-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135900604
3-ethoxy-N-ethyl-4-(2-methylpropoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821138

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135821149) is 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is UDGDPEPWNOZABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-25(12-19-23-16-6-4-3-5-15(16)20(27)24-19)21(28)13-7-10-17(22-14-8-9-14)18(11-13)26(29)30/h3-7,10-11,14,22H,2,8-9,12H2,1H3,(H,23,24,27).
What are the key properties of 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 407.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135821149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).