(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C23H20BrN3O5 — CID 2078745

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)cc2C1=O
InChIInChI=1S/C23H20BrN3O5/c1-13(2)7-8-26-21(29)17-5-3-14(9-18(17)22(26)30)23(31)32-12-16-10-20(28)27-11-15(24)4-6-19(27)25-16/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyUCLDFFVEPKHTSZ-UHFFFAOYSA-N
MW498.33 g/mol
LogP3.46
Rot. Bonds6

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2078745) has the molecular formula C23H20BrN3O5 and a molecular weight of 498.33 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2078745
Molecular FormulaC23H20BrN3O5
Molecular Weight498.33 g/mol
Exact Mass497.06
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)cc2C1=O
InChIInChI=1S/C23H20BrN3O5/c1-13(2)7-8-26-21(29)17-5-3-14(9-18(17)22(26)30)23(31)32-12-16-10-20(28)27-11-15(24)4-6-19(27)25-16/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyUCLDFFVEPKHTSZ-UHFFFAOYSA-N
XLogP3.46
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7587753
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate
CID 47018900
pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577255
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
CID 4787099
(3,4-dichlorophenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4306155
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate
CID 16543088
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522013
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-4-methylbenzoate
CID 2629506
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429726
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
CID 55356961

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 2078745) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)cc2C1=O.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UCLDFFVEPKHTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O5/c1-13(2)7-8-26-21(29)17-5-3-14(9-18(17)22(26)30)23(31)32-12-16-10-20(28)27-11-15(24)4-6-19(27)25-16/h3-6,9-11,13H,7-8,12H2,1-2H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 498.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2078745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).