(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

C19H18N4O6 — CID 135815739

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N4O6/c1-28-9-8-20-15-7-6-12(23(26)27)10-14(15)19(25)29-11-17-21-16-5-3-2-4-13(16)18(24)22-17/h2-7,10,20H,8-9,11H2,1H3,(H,21,22,24)
InChIKeyLCMKCJHURWMFTC-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.25
Rot. Bonds8

About (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 135815739) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID135815739
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N4O6/c1-28-9-8-20-15-7-6-12(23(26)27)10-14(15)19(25)29-11-17-21-16-5-3-2-4-13(16)18(24)22-17/h2-7,10,20H,8-9,11H2,1H3,(H,21,22,24)
InChIKeyLCMKCJHURWMFTC-UHFFFAOYSA-N
XLogP2.25
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815740
(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 135730058
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
(4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate
CID 135734780
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18166317
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
N-ethyl-2-methoxy-5-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 137301747
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 9381271

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 135815739) is (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is LCMKCJHURWMFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-28-9-8-20-15-7-6-12(23(26)27)10-14(15)19(25)29-11-17-21-16-5-3-2-4-13(16)18(24)22-17/h2-7,10,20H,8-9,11H2,1H3,(H,21,22,24).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 398.38 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 135815739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).