(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C24H17ClN4O6 — CID 43033394

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCc1ccn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)nc2c1
InChIInChI=1S/C24H17ClN4O6/c1-14-8-9-28-21(10-14)26-15(11-22(28)30)13-35-24(32)18-4-2-3-5-20(18)27-23(31)17-7-6-16(29(33)34)12-19(17)25/h2-12H,13H2,1H3,(H,27,31)
InChIKeyNJYQKGDPMMSSHZ-UHFFFAOYSA-N
MW492.88 g/mol
LogP4.17
Rot. Bonds6

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 43033394) has the molecular formula C24H17ClN4O6 and a molecular weight of 492.88 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID43033394
Molecular FormulaC24H17ClN4O6
Molecular Weight492.88 g/mol
Exact Mass492.08
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCc1ccn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)nc2c1
InChIInChI=1S/C24H17ClN4O6/c1-14-8-9-28-21(10-14)26-15(11-22(28)30)13-35-24(32)18-4-2-3-5-20(18)27-23(31)17-7-6-16(29(33)34)12-19(17)25/h2-12H,13H2,1H3,(H,27,31)
InChIKeyNJYQKGDPMMSSHZ-UHFFFAOYSA-N
XLogP4.17
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 54.17
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

(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(methanesulfonamido)benzoate
CID 24530372
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
ethyl 2-[[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356326
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 24631276
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide
CID 134030666
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 43033394) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is Cc1ccn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)nc2c1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is NJYQKGDPMMSSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O6/c1-14-8-9-28-21(10-14)26-15(11-22(28)30)13-35-24(32)18-4-2-3-5-20(18)27-23(31)17-7-6-16(29(33)34)12-19(17)25/h2-12H,13H2,1H3,(H,27,31).
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 492.88 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 43033394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).