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

C12H17N3O3 — CID 136958316

IUPAC1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)c1nc(N2CCCC2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-7(2)11-13-9(6-10(16)14-11)15-5-3-4-8(15)12(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyRXCNLPMJTSNFBX-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.95
Rot. Bonds3

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

1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 136958316) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID136958316
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)c1nc(N2CCCC2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-7(2)11-13-9(6-10(16)14-11)15-5-3-4-8(15)12(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyRXCNLPMJTSNFBX-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979670
3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979679
3-(ethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979683
4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979686
(6S)-3-(2-methylpropylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 90790705
(6S)-4-oxo-3-(propan-2-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 90966739
(6S)-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 91021465
(6S)-3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 91082084
(6S)-4-oxo-3-(pentan-3-ylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 91214172
(6S)-3-(ethylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 91319928
(6S)-3-acetamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 140126341
3-(butan-2-ylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 21979658

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 136958316) is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is CC(C)c1nc(N2CCCC2C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is RXCNLPMJTSNFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)11-13-9(6-10(16)14-11)15-5-3-4-8(15)12(17)18/h6-8H,3-5H2,1-2H3,(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-2-carboxylic acid?
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.95, 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-2-carboxylic acid is sourced from PubChem (CID 136958316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).