4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid

C16H18N2O7S — CID 67486111

IUPAC4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)nc(C(=O)O)n1
InChIInChI=1S/C16H18N2O7S/c1-10(9-23-2)24-13-8-14(18-15(17-13)16(19)20)25-11-4-6-12(7-5-11)26(3,21)22/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyYYFFTOXGQCZSMO-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.78
Rot. Bonds8

About 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid

4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid (PubChem CID 67486111) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid
PubChem CID67486111
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)nc(C(=O)O)n1
InChIInChI=1S/C16H18N2O7S/c1-10(9-23-2)24-13-8-14(18-15(17-13)16(19)20)25-11-4-6-12(7-5-11)26(3,21)22/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyYYFFTOXGQCZSMO-UHFFFAOYSA-N
XLogP1.78
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid (CID 67486111) is 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid is COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)nc(C(=O)O)n1.
What is the InChIKey of 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid?
The InChIKey is YYFFTOXGQCZSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7S/c1-10(9-23-2)24-13-8-14(18-15(17-13)16(19)20)25-11-4-6-12(7-5-11)26(3,21)22/h4-8,10H,9H2,1-3H3,(H,19,20).
What are the key properties of 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid?
4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid has a molecular weight of 382.39 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 67486111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).