4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine

C13H10F3N3O4S — CID 134100715

IUPAC4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine
SMILESCc1cc(C)nc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10F3N3O4S/c1-7-5-8(2)18-12(17-7)24(22,23)11-4-3-9(13(14,15)16)6-10(11)19(20)21/h3-6H,1-2H3
InChIKeyOXIUEMZWVYFKEI-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.85
Rot. Bonds3

About 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine

4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine (PubChem CID 134100715) has the molecular formula C13H10F3N3O4S and a molecular weight of 361.30 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine
PubChem CID134100715
Molecular FormulaC13H10F3N3O4S
Molecular Weight361.30 g/mol
Exact Mass361.03
IUPAC Name4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine
SMILESCc1cc(C)nc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10F3N3O4S/c1-7-5-8(2)18-12(17-7)24(22,23)11-4-3-9(13(14,15)16)6-10(11)19(20)21/h3-6H,1-2H3
InChIKeyOXIUEMZWVYFKEI-UHFFFAOYSA-N
XLogP2.85
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 2799609
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 143175710
N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 162590752
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine?
The IUPAC name of 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine (CID 134100715) is 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine is Cc1cc(C)nc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine?
The InChIKey is OXIUEMZWVYFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4S/c1-7-5-8(2)18-12(17-7)24(22,23)11-4-3-9(13(14,15)16)6-10(11)19(20)21/h3-6H,1-2H3.
What are the key properties of 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine?
4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine has a molecular weight of 361.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine is sourced from PubChem (CID 134100715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).