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

C19H12BrN3O5 — CID 4856006

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C19H12BrN3O5/c20-11-5-6-15-21-12(7-16(24)22(15)8-11)10-28-17(25)9-23-18(26)13-3-1-2-4-14(13)19(23)27/h1-8H,9-10H2
InChIKeyWKUATNFSYLBPRQ-UHFFFAOYSA-N
MW442.23 g/mol
LogP1.80
Rot. Bonds4

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 4856006) has the molecular formula C19H12BrN3O5 and a molecular weight of 442.23 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID4856006
Molecular FormulaC19H12BrN3O5
Molecular Weight442.23 g/mol
Exact Mass441.00
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C19H12BrN3O5/c20-11-5-6-15-21-12(7-16(24)22(15)8-11)10-28-17(25)9-23-18(26)13-3-1-2-4-14(13)19(23)27/h1-8H,9-10H2
InChIKeyWKUATNFSYLBPRQ-UHFFFAOYSA-N
XLogP1.80
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamidoacetate
CID 2077572
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2400757
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-2-[(2-methylbenzoyl)amino]pentanoate
CID 3410901
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-YL)acetate
CID 3946356
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 8083257
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 8520977
2-[2-(3-Bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]isoindole-1,3-dione
CID 91416128
3-(2,3-Dihydro-1,3-dioxo-1h-isoindol-2-yl)-4h-pyridino[1,2-a]pyrimidin-4-one
CID 85783221
3-(2,3-Dihydro-1,3-dioxo-1h-isoindol-2-yl)-8-methyl-4h-pyridino[1,2-a]pyrimidin-4-one
CID 129787748
Ethyl 3-(2,3-dihydro-1,3-dioxo-1h-isoindol-2-yl)-4-oxo-4h-quinolizine-1-carboxylate
CID 129788168
(9-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 45864441
2-(1-(3-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)ethyl)isoindoline-1,3-dione
CID 58796945

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 4856006) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is WKUATNFSYLBPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O5/c20-11-5-6-15-21-12(7-16(24)22(15)8-11)10-28-17(25)9-23-18(26)13-3-1-2-4-14(13)19(23)27/h1-8H,9-10H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 442.23 g/mol, XLogP of 1.80, 4 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-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 4856006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).