2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C19H14F2N4O4S — CID 4773694

IUPAC2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14F2N4O4S/c20-18(21)29-15-3-1-2-12(10-15)16-8-9-22-19(24-16)30-11-17(26)23-13-4-6-14(7-5-13)25(27)28/h1-10,18H,11H2,(H,23,26)
InChIKeyRKMWDSHBIOATSH-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.38
Rot. Bonds8

About 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide

2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 4773694) has the molecular formula C19H14F2N4O4S and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID4773694
Molecular FormulaC19H14F2N4O4S
Molecular Weight432.41 g/mol
Exact Mass432.07
IUPAC Name2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14F2N4O4S/c20-18(21)29-15-3-1-2-12(10-15)16-8-9-22-19(24-16)30-11-17(26)23-13-4-6-14(7-5-13)25(27)28/h1-10,18H,11H2,(H,23,26)
InChIKeyRKMWDSHBIOATSH-UHFFFAOYSA-N
XLogP4.38
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 19583218
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-naphthalen-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 17023136
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-naphthalen-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 17023151
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 133278069
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 17023330
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
N-(4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2960166
2-(2-fluorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 7965036
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 45498547
2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 17023191
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanylacetamide
CID 19580847

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 4773694) is 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide is O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is RKMWDSHBIOATSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O4S/c20-18(21)29-15-3-1-2-12(10-15)16-8-9-22-19(24-16)30-11-17(26)23-13-4-6-14(7-5-13)25(27)28/h1-10,18H,11H2,(H,23,26).
What are the key properties of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 432.41 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 4773694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).