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

C14H12F3N3O2S — CID 135561681

IUPACN-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCc1ccccc1
InChIInChI=1S/C14H12F3N3O2S/c15-14(16,17)10-6-11(21)20-13(19-10)23-8-12(22)18-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,22)(H,19,20,21)
InChIKeyQVLQFNMIBMMOQP-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.20
Rot. Bonds5

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

N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135561681) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135561681
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC NameN-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCc1ccccc1
InChIInChI=1S/C14H12F3N3O2S/c15-14(16,17)10-6-11(21)20-13(19-10)23-8-12(22)18-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,22)(H,19,20,21)
InChIKeyQVLQFNMIBMMOQP-UHFFFAOYSA-N
XLogP2.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135561681) is N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QVLQFNMIBMMOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c15-14(16,17)10-6-11(21)20-13(19-10)23-8-12(22)18-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,22)(H,19,20,21).
What are the key properties of N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 343.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135561681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).