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

C17H12BrN3O5 — CID 55356961

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
SMILESCc1ccc2nc(COC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc(=O)n2c1
InChIInChI=1S/C17H12BrN3O5/c1-10-2-5-15-19-12(7-16(22)20(15)8-10)9-26-17(23)11-3-4-13(18)14(6-11)21(24)25/h2-8H,9H2,1H3
InChIKeyLCHQRTDUNZQHRJ-UHFFFAOYSA-N
MW418.20 g/mol
LogP3.03
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate (PubChem CID 55356961) has the molecular formula C17H12BrN3O5 and a molecular weight of 418.20 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
PubChem CID55356961
Molecular FormulaC17H12BrN3O5
Molecular Weight418.20 g/mol
Exact Mass417.00
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
SMILESCc1ccc2nc(COC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc(=O)n2c1
InChIInChI=1S/C17H12BrN3O5/c1-10-2-5-15-19-12(7-16(22)20(15)8-10)9-26-17(23)11-3-4-13(18)14(6-11)21(24)25/h2-8H,9H2,1H3
InChIKeyLCHQRTDUNZQHRJ-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

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
CID 55356270
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706669
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 46814586
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55354866
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
CID 47069439
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
CID 51328245
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate
CID 47018900
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-anilino-3-nitrobenzoate
CID 46610956
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(phenylcarbamoylamino)benzoate
CID 55505157

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate (CID 55356961) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate is Cc1ccc2nc(COC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate?
The InChIKey is LCHQRTDUNZQHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O5/c1-10-2-5-15-19-12(7-16(22)20(15)8-10)9-26-17(23)11-3-4-13(18)14(6-11)21(24)25/h2-8H,9H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate?
(7-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 (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 55356961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).