6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide

C10H12F3N3O3S — CID 103755788

IUPAC6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-4-6(8(20-2)16-9(19)15-4)7(18)14-3-5(17)10(11,12)13/h5,17H,3H2,1-2H3,(H,14,18)(H,15,16,19)
InChIKeyGCYALFNRQBZRGZ-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.45
Rot. Bonds4

About 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide

6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide (PubChem CID 103755788) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
PubChem CID103755788
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C10H12F3N3O3S/c1-4-6(8(20-2)16-9(19)15-4)7(18)14-3-5(17)10(11,12)13/h5,17H,3H2,1-2H3,(H,14,18)(H,15,16,19)
InChIKeyGCYALFNRQBZRGZ-UHFFFAOYSA-N
XLogP0.45
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,3-difluoro-2-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 103769827
N-(2,2-difluoro-3-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 104862857
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 107483329
N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 107483456
N-(3-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43500355
N-(1-hydroxybutan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43500428
N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43501015
1,2-Dihydro-N-(2-hydroxy-1-methylethyl)-4-methyl-6-(methylthio)-2-oxo-5-pyrimidinecarboxamide
CID 43501060
N-(2-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43501146
N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-N-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 43573583
N-cyclopropyl-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43577174
N-ethyl-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 54878685

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide (CID 103755788) is 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide is CSc1nc(=O)[nH]c(C)c1C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is GCYALFNRQBZRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-4-6(8(20-2)16-9(19)15-4)7(18)14-3-5(17)10(11,12)13/h5,17H,3H2,1-2H3,(H,14,18)(H,15,16,19).
What are the key properties of 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide?
6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 311.29 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 103755788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).