2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C11H14N2O4 — CID 80681715

IUPAC2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)c(=O)[nH]2)CCCCO1
InChIInChI=1S/C11H14N2O4/c1-11(4-2-3-5-17-11)10-12-6-7(9(15)16)8(14)13-10/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyXJSATSSRQNUHBF-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.88
Rot. Bonds2

About 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 80681715) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID80681715
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)c(=O)[nH]2)CCCCO1
InChIInChI=1S/C11H14N2O4/c1-11(4-2-3-5-17-11)10-12-6-7(9(15)16)8(14)13-10/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyXJSATSSRQNUHBF-UHFFFAOYSA-N
XLogP0.88
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 80681715) is 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CC1(c2ncc(C(=O)O)c(=O)[nH]2)CCCCO1.
What is the InChIKey of 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XJSATSSRQNUHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-11(4-2-3-5-17-11)10-12-6-7(9(15)16)8(14)13-10/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 80681715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).