2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C15H12ClF3N4O4S — CID 5104177

IUPAC2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)NC1=O
InChIInChI=1S/C15H12ClF3N4O4S/c1-6(24)20-11-12(26)22-14(23-13(11)27)28-5-10(25)21-9-3-2-7(4-8(9)16)15(17,18)19/h2-4,11H,5H2,1H3,(H,20,24)(H,21,25)(H,22,23,26,27)
InChIKeyIMVNSZNZVVOWRE-UHFFFAOYSA-N
MW436.80 g/mol
LogP1.55
Rot. Bonds4

About 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 5104177) has the molecular formula C15H12ClF3N4O4S and a molecular weight of 436.80 g/mol. Its IUPAC name is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID5104177
Molecular FormulaC15H12ClF3N4O4S
Molecular Weight436.80 g/mol
Exact Mass436.02
IUPAC Name2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)NC1C(=O)N=C(SCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)NC1=O
InChIInChI=1S/C15H12ClF3N4O4S/c1-6(24)20-11-12(26)22-14(23-13(11)27)28-5-10(25)21-9-3-2-7(4-8(9)16)15(17,18)19/h2-4,11H,5H2,1H3,(H,20,24)(H,21,25)(H,22,23,26,27)
InChIKeyIMVNSZNZVVOWRE-UHFFFAOYSA-N
XLogP1.55
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 5104177) is 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is CC(=O)NC1C(=O)N=C(SCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)NC1=O.
What is the InChIKey of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IMVNSZNZVVOWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O4S/c1-6(24)20-11-12(26)22-14(23-13(11)27)28-5-10(25)21-9-3-2-7(4-8(9)16)15(17,18)19/h2-4,11H,5H2,1H3,(H,20,24)(H,21,25)(H,22,23,26,27).
What are the key properties of 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.80 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5104177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).