ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid

C16H22N4O4 — CID 144967793

IUPACethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESCC.Cc1cc(N2CCCC2)nc(OCc2cc(C(=O)O)no2)n1
InChIInChI=1S/C14H16N4O4.C2H6/c1-9-6-12(18-4-2-3-5-18)16-14(15-9)21-8-10-7-11(13(19)20)17-22-10;1-2/h6-7H,2-5,8H2,1H3,(H,19,20);1-2H3
InChIKeyUIRCDEMSVGQBPU-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.68
Rot. Bonds5

About ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid

ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 144967793) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Nameethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID144967793
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nameethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESCC.Cc1cc(N2CCCC2)nc(OCc2cc(C(=O)O)no2)n1
InChIInChI=1S/C14H16N4O4.C2H6/c1-9-6-12(18-4-2-3-5-18)16-14(15-9)21-8-10-7-11(13(19)20)17-22-10;1-2/h6-7H,2-5,8H2,1H3,(H,19,20);1-2H3
InChIKeyUIRCDEMSVGQBPU-UHFFFAOYSA-N
XLogP2.68
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid (CID 144967793) is ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid is CC.Cc1cc(N2CCCC2)nc(OCc2cc(C(=O)O)no2)n1.
What is the InChIKey of ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is UIRCDEMSVGQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4.C2H6/c1-9-6-12(18-4-2-3-5-18)16-14(15-9)21-8-10-7-11(13(19)20)17-22-10;1-2/h6-7H,2-5,8H2,1H3,(H,19,20);1-2H3.
What are the key properties of ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 144967793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).