6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid

C10H10F3N3O4S — CID 43352671

IUPAC6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)NCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H10F3N3O4S/c1-4-6(8(18)19)7(16-9(20)15-4)21-2-5(17)14-3-10(11,12)13/h2-3H2,1H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyCPSYBQMYXFKAAP-UHFFFAOYSA-N
MW325.27 g/mol
LogP0.55
Rot. Bonds5

About 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 43352671) has the molecular formula C10H10F3N3O4S and a molecular weight of 325.27 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID43352671
Molecular FormulaC10H10F3N3O4S
Molecular Weight325.27 g/mol
Exact Mass325.03
IUPAC Name6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)NCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H10F3N3O4S/c1-4-6(8(18)19)7(16-9(20)15-4)21-2-5(17)14-3-10(11,12)13/h2-3H2,1H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyCPSYBQMYXFKAAP-UHFFFAOYSA-N
XLogP0.55
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 38839081
6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43350679
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61491330
6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61492663
6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 63901218
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 64554144
6-methyl-2-oxo-4-[2-(trifluoromethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 65804016
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 81107372
6-methyl-2-oxo-4-(2,2,2-trifluoroethoxymethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 106704457
6-methyl-2-oxo-4-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 113543774

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid (CID 43352671) is 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(=O)NCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CPSYBQMYXFKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O4S/c1-4-6(8(18)19)7(16-9(20)15-4)21-2-5(17)14-3-10(11,12)13/h2-3H2,1H3,(H,14,17)(H,18,19)(H,15,16,20).
What are the key properties of 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 325.27 g/mol, XLogP of 0.55, 5 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-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43352671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).