5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione

C12H13N3O4 — CID 20716755

IUPAC5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione
SMILESCC1=C(c2c(C)n(C)c(=O)[nH]c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C12H13N3O4/c1-5-7(11(18)15(4)10(5)17)8-6(2)14(3)12(19)13-9(8)16/h1-4H3,(H,13,16,19)
InChIKeyZHXZNWZWZFUCRJ-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.85
Rot. Bonds1

About 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione

5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 20716755) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione
PubChem CID20716755
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione
SMILESCC1=C(c2c(C)n(C)c(=O)[nH]c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C12H13N3O4/c1-5-7(11(18)15(4)10(5)17)8-6(2)14(3)12(19)13-9(8)16/h1-4H3,(H,13,16,19)
InChIKeyZHXZNWZWZFUCRJ-UHFFFAOYSA-N
XLogP-0.85
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione (CID 20716755) is 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione is CC1=C(c2c(C)n(C)c(=O)[nH]c2=O)C(=O)N(C)C1=O.
What is the InChIKey of 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is ZHXZNWZWZFUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-5-7(11(18)15(4)10(5)17)8-6(2)14(3)12(19)13-9(8)16/h1-4H3,(H,13,16,19).
What are the key properties of 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione?
5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 263.25 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dimethyl-2,5-dioxopyrrol-3-yl)-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 20716755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).