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

C13H19N3O3 — CID 136958879

IUPAC3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(N2CCC(C)(C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O3/c1-8(2)11-14-9(6-10(17)15-11)16-5-4-13(3,7-16)12(18)19/h6,8H,4-5,7H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyWKCNDRBOGNSPFS-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.19
Rot. Bonds3

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

3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136958879) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136958879
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(N2CCC(C)(C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O3/c1-8(2)11-14-9(6-10(17)15-11)16-5-4-13(3,7-16)12(18)19/h6,8H,4-5,7H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyWKCNDRBOGNSPFS-UHFFFAOYSA-N
XLogP1.19
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136958879) is 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CC(C)c1nc(N2CCC(C)(C(=O)O)C2)cc(=O)[nH]1.
What is the InChIKey of 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WKCNDRBOGNSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)11-14-9(6-10(17)15-11)16-5-4-13(3,7-16)12(18)19/h6,8H,4-5,7H2,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136958879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).