1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid

C12H17N3O3 — CID 136959263

IUPAC1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(N2CCC(C(=O)O)C2C)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-3-9-13-10(6-11(16)14-9)15-5-4-8(7(15)2)12(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyBUDVIARKSCPTQJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.63
Rot. Bonds3

About 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 136959263) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID136959263
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(N2CCC(C(=O)O)C2C)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-3-9-13-10(6-11(16)14-9)15-5-4-8(7(15)2)12(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyBUDVIARKSCPTQJ-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 136972432
2-ethyl-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137008951
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
CID 136978431
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689832
2-ethyl-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749164
2-ethyl-4-[4-(methylamino)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136958171
2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
CID 136959213
2-ethyl-4-(4-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009116
2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958753
methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 136989698
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 136958352
2-ethyl-4-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136989887

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid (CID 136959263) is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid is CCc1nc(N2CCC(C(=O)O)C2C)cc(=O)[nH]1.
What is the InChIKey of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BUDVIARKSCPTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-9-13-10(6-11(16)14-9)15-5-4-8(7(15)2)12(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid?
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136959263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).