N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

C11H15F2N3O3S — CID 107483329

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C11H15F2N3O3S/c1-6-8(9(20-2)15-11(19)14-6)10(18)16(3-4-17)5-7(12)13/h7,17H,3-5H2,1-2H3,(H,14,15,19)
InChIKeyXHMDDXGDAWVIBA-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.50
Rot. Bonds6

About N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 107483329) has the molecular formula C11H15F2N3O3S and a molecular weight of 307.32 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
PubChem CID107483329
Molecular FormulaC11H15F2N3O3S
Molecular Weight307.32 g/mol
Exact Mass307.08
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C11H15F2N3O3S/c1-6-8(9(20-2)15-11(19)14-6)10(18)16(3-4-17)5-7(12)13/h7,17H,3-5H2,1-2H3,(H,14,15,19)
InChIKeyXHMDDXGDAWVIBA-UHFFFAOYSA-N
XLogP0.50
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

6-methyl-4-methylsulfanyl-2-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
CID 103755788
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-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
5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 43501394
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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (CID 107483329) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is CSc1nc(=O)[nH]c(C)c1C(=O)N(CCO)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is XHMDDXGDAWVIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O3S/c1-6-8(9(20-2)15-11(19)14-6)10(18)16(3-4-17)5-7(12)13/h7,17H,3-5H2,1-2H3,(H,14,15,19).
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 307.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 107483329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).