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

C20H20N4O6 — CID 135815740

IUPAC(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C20H20N4O6/c1-12-4-3-5-14-18(12)22-17(23-19(14)25)11-30-20(26)15-10-13(24(27)28)6-7-16(15)21-8-9-29-2/h3-7,10,21H,8-9,11H2,1-2H3,(H,22,23,25)
InChIKeyKAVNLIMFNYUUKU-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.56
Rot. Bonds8

About (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 135815740) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID135815740
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C20H20N4O6/c1-12-4-3-5-14-18(12)22-17(23-19(14)25)11-30-20(26)15-10-13(24(27)28)6-7-16(15)21-8-9-29-2/h3-7,10,21H,8-9,11H2,1-2H3,(H,22,23,25)
InChIKeyKAVNLIMFNYUUKU-UHFFFAOYSA-N
XLogP2.56
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.56
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

(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18166317
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-methylfuran-3-carboxylate
CID 135815729
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 135730058
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603816
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 135815740) is (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc2c(C)cccc2c(=O)[nH]1.
What is the InChIKey of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is KAVNLIMFNYUUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-12-4-3-5-14-18(12)22-17(23-19(14)25)11-30-20(26)15-10-13(24(27)28)6-7-16(15)21-8-9-29-2/h3-7,10,21H,8-9,11H2,1-2H3,(H,22,23,25).
What are the key properties of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 412.40 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 135815740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).