1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C12H17N3O3 — CID 136958829

IUPAC1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(N2CCC(C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-7(2)11-13-9(5-10(16)14-11)15-4-3-8(6-15)12(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyFHRQZORXDVIQPR-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.80
Rot. Bonds3

About 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136958829) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136958829
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(N2CCC(C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-7(2)11-13-9(5-10(16)14-11)15-4-3-8(6-15)12(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyFHRQZORXDVIQPR-UHFFFAOYSA-N
XLogP0.80
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136958829) is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CC(C)c1nc(N2CCC(C(=O)O)C2)cc(=O)[nH]1.
What is the InChIKey of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is FHRQZORXDVIQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)11-13-9(5-10(16)14-11)15-4-3-8(6-15)12(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136958829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).