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

C20H18N4O6 — CID 135723582

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O6/c25-19-14-3-1-2-4-16(14)21-18(22-19)12-30-20(26)15-11-13(5-6-17(15)24(27)28)23-7-9-29-10-8-23/h1-6,11H,7-10,12H2,(H,21,22,25)
InChIKeyGAIABPYYLJLGGU-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.02
Rot. Bonds5

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

(4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate (PubChem CID 135723582) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate
PubChem CID135723582
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O6/c25-19-14-3-1-2-4-16(14)21-18(22-19)12-30-20(26)15-11-13(5-6-17(15)24(27)28)23-7-9-29-10-8-23/h1-6,11H,7-10,12H2,(H,21,22,25)
InChIKeyGAIABPYYLJLGGU-UHFFFAOYSA-N
XLogP2.02
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 135738036
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate
CID 33130448
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
CID 135738051
(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739
(4-oxo-3H-quinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 135901470
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
4-(3-benzyl-4-nitrophenyl)morpholine
CID 58425611
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
CID 135734946

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate (CID 135723582) is (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate is O=C(OCc1nc2ccccc2c(=O)[nH]1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate?
The InChIKey is GAIABPYYLJLGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c25-19-14-3-1-2-4-16(14)21-18(22-19)12-30-20(26)15-11-13(5-6-17(15)24(27)28)23-7-9-29-10-8-23/h1-6,11H,7-10,12H2,(H,21,22,25).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate has a molecular weight of 410.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate is sourced from PubChem (CID 135723582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).