2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

C20H10N4O6 — CID 1381907

IUPAC2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C20H10N4O6/c25-15-14(8-21-20(29)23-15)24-17(26)10-6-5-9(7-12(10)18(24)27)16-22-13-4-2-1-3-11(13)19(28)30-16/h1-8H,(H2,21,23,25,29)
InChIKeyDFHPOWKMEAHOKE-UHFFFAOYSA-N
MW402.32 g/mol
LogP1.03
Rot. Bonds2

About 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (PubChem CID 1381907) has the molecular formula C20H10N4O6 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
PubChem CID1381907
Molecular FormulaC20H10N4O6
Molecular Weight402.32 g/mol
Exact Mass402.06
IUPAC Name2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C20H10N4O6/c25-15-14(8-21-20(29)23-15)24-17(26)10-6-5-9(7-12(10)18(24)27)16-22-13-4-2-1-3-11(13)19(28)30-16/h1-8H,(H2,21,23,25,29)
InChIKeyDFHPOWKMEAHOKE-UHFFFAOYSA-N
XLogP1.03
TPSA146.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (CID 1381907) is 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The InChIKey is DFHPOWKMEAHOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O6/c25-15-14(8-21-20(29)23-15)24-17(26)10-6-5-9(7-12(10)18(24)27)16-22-13-4-2-1-3-11(13)19(28)30-16/h1-8H,(H2,21,23,25,29).
What are the key properties of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione has a molecular weight of 402.32 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 1381907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).