2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid

C12H13N3O3 — CID 137017253

IUPAC2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2cc[nH]c2)nc1=O
InChIInChI=1S/C12H13N3O3/c1-7(2)15-6-9(11(16)17)10(14-12(15)18)8-3-4-13-5-8/h3-7,13H,1-2H3,(H,16,17)
InChIKeyIZWRHQAEGDULFY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.52
Rot. Bonds3

About 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid

2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid (PubChem CID 137017253) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
PubChem CID137017253
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2cc[nH]c2)nc1=O
InChIInChI=1S/C12H13N3O3/c1-7(2)15-6-9(11(16)17)10(14-12(15)18)8-3-4-13-5-8/h3-7,13H,1-2H3,(H,16,17)
InChIKeyIZWRHQAEGDULFY-UHFFFAOYSA-N
XLogP1.52
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid (CID 137017253) is 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid is CC(C)n1cc(C(=O)O)c(-c2cc[nH]c2)nc1=O.
What is the InChIKey of 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid?
The InChIKey is IZWRHQAEGDULFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7(2)15-6-9(11(16)17)10(14-12(15)18)8-3-4-13-5-8/h3-7,13H,1-2H3,(H,16,17).
What are the key properties of 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid?
2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-propan-2-yl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 137017253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).