4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid

C13H18N2O4 — CID 102973701

IUPAC4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid
SMILESCC1CC(OCc2ncncc2C(=O)O)CC(C)O1
InChIInChI=1S/C13H18N2O4/c1-8-3-10(4-9(2)19-8)18-6-12-11(13(16)17)5-14-7-15-12/h5,7-10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyGDFGBOHOCKUHQZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.65
Rot. Bonds4

About 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid

4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid (PubChem CID 102973701) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid
PubChem CID102973701
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid
SMILESCC1CC(OCc2ncncc2C(=O)O)CC(C)O1
InChIInChI=1S/C13H18N2O4/c1-8-3-10(4-9(2)19-8)18-6-12-11(13(16)17)5-14-7-15-12/h5,7-10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyGDFGBOHOCKUHQZ-UHFFFAOYSA-N
XLogP1.65
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid (CID 102973701) is 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid is CC1CC(OCc2ncncc2C(=O)O)CC(C)O1.
What is the InChIKey of 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid?
The InChIKey is GDFGBOHOCKUHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-3-10(4-9(2)19-8)18-6-12-11(13(16)17)5-14-7-15-12/h5,7-10H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid?
4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).