(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate

C23H16Cl2N4O5 — CID 135730058

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl
InChIInChI=1S/C23H16Cl2N4O5/c24-14-5-7-16-20(9-14)27-21(28-22(16)30)12-34-23(31)17-10-15(29(32)33)6-8-19(17)26-11-13-3-1-2-4-18(13)25/h1-10,26H,11-12H2,(H,27,28,30)
InChIKeyZXAWPUBREXBUKQ-UHFFFAOYSA-N
MW499.31 g/mol
LogP5.11
Rot. Bonds7

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate (PubChem CID 135730058) has the molecular formula C23H16Cl2N4O5 and a molecular weight of 499.31 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
PubChem CID135730058
Molecular FormulaC23H16Cl2N4O5
Molecular Weight499.31 g/mol
Exact Mass498.05
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl
InChIInChI=1S/C23H16Cl2N4O5/c24-14-5-7-16-20(9-14)27-21(28-22(16)30)12-34-23(31)17-10-15(29(32)33)6-8-19(17)26-11-13-3-1-2-4-18(13)25/h1-10,26H,11-12H2,(H,27,28,30)
InChIKeyZXAWPUBREXBUKQ-UHFFFAOYSA-N
XLogP5.11
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 135730046
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 18225988
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 7890357
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 35345181
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 135738036
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
CID 135600178
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815740
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 135729865
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate (CID 135730058) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate is O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The InChIKey is ZXAWPUBREXBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O5/c24-14-5-7-16-20(9-14)27-21(28-22(16)30)12-34-23(31)17-10-15(29(32)33)6-8-19(17)26-11-13-3-1-2-4-18(13)25/h1-10,26H,11-12H2,(H,27,28,30).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate has a molecular weight of 499.31 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate is sourced from PubChem (CID 135730058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).