1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C13H19N3O4 — CID 136792254

IUPAC1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOc1c(N2CCC(C(=O)O)(C(C)C)C2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-8(2)13(12(18)19)4-5-16(6-13)10-9(20-3)11(17)15-7-14-10/h7-8H,4-6H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyNQAFMNWLCXRMIV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.72
Rot. Bonds4

About 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 136792254) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID136792254
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOc1c(N2CCC(C(=O)O)(C(C)C)C2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-8(2)13(12(18)19)4-5-16(6-13)10-9(20-3)11(17)15-7-14-10/h7-8H,4-6H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyNQAFMNWLCXRMIV-UHFFFAOYSA-N
XLogP0.72
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 136958913
(3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136689834
2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136858000
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958312
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958832
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-4-carboxylic acid
CID 136958849
4-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958855
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-propylpiperidine-4-carboxylic acid
CID 136958859
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 136958881
3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958886
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 136958892
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136958919

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 136792254) is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is COc1c(N2CCC(C(=O)O)(C(C)C)C2)nc[nH]c1=O.
What is the InChIKey of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is NQAFMNWLCXRMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)13(12(18)19)4-5-16(6-13)10-9(20-3)11(17)15-7-14-10/h7-8H,4-6H2,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136792254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).