4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid

C12H16N2O4 — CID 83181937

IUPAC4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid
SMILESCc1nc(OCC2CCOCC2)ncc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8-10(11(15)16)6-13-12(14-8)18-7-9-2-4-17-5-3-9/h6,9H,2-5,7H2,1H3,(H,15,16)
InChIKeySSMUESQWUWJKDU-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.29
Rot. Bonds4

About 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid

4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid (PubChem CID 83181937) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid
PubChem CID83181937
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid
SMILESCc1nc(OCC2CCOCC2)ncc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8-10(11(15)16)6-13-12(14-8)18-7-9-2-4-17-5-3-9/h6,9H,2-5,7H2,1H3,(H,15,16)
InChIKeySSMUESQWUWJKDU-UHFFFAOYSA-N
XLogP1.29
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid (CID 83181937) is 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid is Cc1nc(OCC2CCOCC2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid?
The InChIKey is SSMUESQWUWJKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-10(11(15)16)6-13-12(14-8)18-7-9-2-4-17-5-3-9/h6,9H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid?
4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83181937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).