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

C19H16BrN3O5 — CID 2430939

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C19H16BrN3O5/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/h1-2,5-8,13-14H,3-4,9-10H2/t13-,14-/m1/s1
InChIKeyJKNZJBJIXWMYIL-ZIAGYGMSSA-N
MW446.26 g/mol
LogP1.45
Rot. Bonds4

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 2430939) has the molecular formula C19H16BrN3O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID2430939
Molecular FormulaC19H16BrN3O5
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C19H16BrN3O5/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/h1-2,5-8,13-14H,3-4,9-10H2/t13-,14-/m1/s1
InChIKeyJKNZJBJIXWMYIL-ZIAGYGMSSA-N
XLogP1.45
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 2430939) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is JKNZJBJIXWMYIL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H16BrN3O5/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/h1-2,5-8,13-14H,3-4,9-10H2/t13-,14-/m1/s1.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 446.26 g/mol, XLogP of 1.45, 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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 2430939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).