2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid

C13H19N3O4 — CID 79876463

IUPAC2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)N1CCC(Cn2cc(C(=O)O)c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H19N3O4/c1-8(2)15-4-3-9(5-15)6-16-7-10(12(18)19)11(17)14-13(16)20/h7-9H,3-6H2,1-2H3,(H,18,19)(H,14,17,20)
InChIKeyPZDDJDQUHOTZHS-UHFFFAOYSA-N
MW281.31 g/mol
LogP-0.03
Rot. Bonds4

About 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid

2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 79876463) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID79876463
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)N1CCC(Cn2cc(C(=O)O)c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H19N3O4/c1-8(2)15-4-3-9(5-15)6-16-7-10(12(18)19)11(17)14-13(16)20/h7-9H,3-6H2,1-2H3,(H,18,19)(H,14,17,20)
InChIKeyPZDDJDQUHOTZHS-UHFFFAOYSA-N
XLogP-0.03
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid (CID 79876463) is 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid is CC(C)N1CCC(Cn2cc(C(=O)O)c(=O)[nH]c2=O)C1.
What is the InChIKey of 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is PZDDJDQUHOTZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)15-4-3-9(5-15)6-16-7-10(12(18)19)11(17)14-13(16)20/h7-9H,3-6H2,1-2H3,(H,18,19)(H,14,17,20).
What are the key properties of 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid?
2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79876463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).