6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid

C9H9F3N2O4S — CID 63901218

IUPAC6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O4S/c1-3-5(7(16)17)6(14-8(18)13-3)19-2-4(15)9(10,11)12/h4,15H,2H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyUDHNSXOMVGSPFZ-UHFFFAOYSA-N
MW298.24 g/mol
LogP0.79
Rot. Bonds4

About 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 63901218) has the molecular formula C9H9F3N2O4S and a molecular weight of 298.24 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID63901218
Molecular FormulaC9H9F3N2O4S
Molecular Weight298.24 g/mol
Exact Mass298.02
IUPAC Name6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O4S/c1-3-5(7(16)17)6(14-8(18)13-3)19-2-4(15)9(10,11)12/h4,15H,2H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyUDHNSXOMVGSPFZ-UHFFFAOYSA-N
XLogP0.79
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid (CID 63901218) is 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is UDHNSXOMVGSPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4S/c1-3-5(7(16)17)6(14-8(18)13-3)19-2-4(15)9(10,11)12/h4,15H,2H2,1H3,(H,16,17)(H,13,14,18).
What are the key properties of 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 298.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 63901218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).