N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C10H12F3N3O3S — CID 135760332

IUPACN-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCNC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H12F3N3O3S/c1-19-3-2-14-8(18)5-20-9-15-6(10(11,12)13)4-7(17)16-9/h4H,2-3,5H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyDTLWFKCXWSOPJO-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.64
Rot. Bonds6

About N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135760332) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135760332
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC NameN-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCNC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H12F3N3O3S/c1-19-3-2-14-8(18)5-20-9-15-6(10(11,12)13)4-7(17)16-9/h4H,2-3,5H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyDTLWFKCXWSOPJO-UHFFFAOYSA-N
XLogP0.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135760332) is N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is COCCNC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DTLWFKCXWSOPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-19-3-2-14-8(18)5-20-9-15-6(10(11,12)13)4-7(17)16-9/h4H,2-3,5H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 311.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135760332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).