(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate

C17H12ClN3O6 — CID 45352497

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C17H12ClN3O6/c1-26-14-4-3-12(21(24)25)7-13(14)17(23)27-9-11-6-16(22)20-8-10(18)2-5-15(20)19-11/h2-8H,9H2,1H3
InChIKeyJGAOMIXVKPOYEQ-UHFFFAOYSA-N
MW389.75 g/mol
LogP2.62
Rot. Bonds5

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate (PubChem CID 45352497) has the molecular formula C17H12ClN3O6 and a molecular weight of 389.75 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
PubChem CID45352497
Molecular FormulaC17H12ClN3O6
Molecular Weight389.75 g/mol
Exact Mass389.04
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C17H12ClN3O6/c1-26-14-4-3-12(21(24)25)7-13(14)17(23)27-9-11-6-16(22)20-8-10(18)2-5-15(20)19-11/h2-8H,9H2,1H3
InChIKeyJGAOMIXVKPOYEQ-UHFFFAOYSA-N
XLogP2.62
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 52.62
H-Bond Donors ≤ 50
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-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-nitrobenzoate
CID 18199873
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7550566
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55478912
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
CID 47020851
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 42921326
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 18199863
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate
CID 46610956

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate (CID 45352497) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate?
The InChIKey is JGAOMIXVKPOYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O6/c1-26-14-4-3-12(21(24)25)7-13(14)17(23)27-9-11-6-16(22)20-8-10(18)2-5-15(20)19-11/h2-8H,9H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate has a molecular weight of 389.75 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 45352497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).