(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate

C17H12BrN3O5 — CID 55356270

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
SMILESCc1cccc2nc(COC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc(=O)n12
InChIInChI=1S/C17H12BrN3O5/c1-10-3-2-4-15-19-12(8-16(22)20(10)15)9-26-17(23)11-5-6-13(18)14(7-11)21(24)25/h2-8H,9H2,1H3
InChIKeyWBVWAWKQZJDBGA-UHFFFAOYSA-N
MW418.20 g/mol
LogP3.03
Rot. Bonds4

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate (PubChem CID 55356270) has the molecular formula C17H12BrN3O5 and a molecular weight of 418.20 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
PubChem CID55356270
Molecular FormulaC17H12BrN3O5
Molecular Weight418.20 g/mol
Exact Mass417.00
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
SMILESCc1cccc2nc(COC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc(=O)n12
InChIInChI=1S/C17H12BrN3O5/c1-10-3-2-4-15-19-12(8-16(22)20(10)15)9-26-17(23)11-5-6-13(18)14(7-11)21(24)25/h2-8H,9H2,1H3
InChIKeyWBVWAWKQZJDBGA-UHFFFAOYSA-N
XLogP3.03
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
CID 55356961
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfonylmethyl)benzoate
CID 8836522
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methyl-3-nitrobenzoate
CID 47004267
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-bromophenyl)methoxy]benzoate
CID 43023310
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methoxy-3-nitrobenzoate
CID 7785892
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648581
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 55358036
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55356459
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-bromo-3-nitrobenzoate
CID 26780410
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355841
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926130

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate (CID 55356270) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate is Cc1cccc2nc(COC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate?
The InChIKey is WBVWAWKQZJDBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O5/c1-10-3-2-4-15-19-12(8-16(22)20(10)15)9-26-17(23)11-5-6-13(18)14(7-11)21(24)25/h2-8H,9H2,1H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate has a molecular weight of 418.20 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 55356270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).