2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

C14H12F3N5O3S — CID 30007954

IUPAC2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(N)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1
InChIInChI=1S/C14H12F3N5O3S/c1-7-4-11(18)21-13(19-7)26-6-12(23)20-10-3-2-8(22(24)25)5-9(10)14(15,16)17/h2-5H,6H2,1H3,(H,20,23)(H2,18,19,21)
InChIKeySKXYQCROEBRIFF-UHFFFAOYSA-N
MW387.34 g/mol
LogP3.03
Rot. Bonds5

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 30007954) has the molecular formula C14H12F3N5O3S and a molecular weight of 387.34 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID30007954
Molecular FormulaC14H12F3N5O3S
Molecular Weight387.34 g/mol
Exact Mass387.06
IUPAC Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(N)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1
InChIInChI=1S/C14H12F3N5O3S/c1-7-4-11(18)21-13(19-7)26-6-12(23)20-10-3-2-8(22(24)25)5-9(10)14(15,16)17/h2-5H,6H2,1H3,(H,20,23)(H2,18,19,21)
InChIKeySKXYQCROEBRIFF-UHFFFAOYSA-N
XLogP3.03
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 51190620
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 60519668
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3489181
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 40663166
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55324809
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 18160681
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (CID 30007954) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is Cc1cc(N)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1.
What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SKXYQCROEBRIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O3S/c1-7-4-11(18)21-13(19-7)26-6-12(23)20-10-3-2-8(22(24)25)5-9(10)14(15,16)17/h2-5H,6H2,1H3,(H,20,23)(H2,18,19,21).
What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 387.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 30007954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).