2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine

C12H7F3N4O4S — CID 126389994

IUPAC2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H7F3N4O4S/c1-6-4-10(12(13,14)15)17-11(16-6)24-9-3-2-7(18(20)21)5-8(9)19(22)23/h2-5H,1H3
InChIKeyLUJMLHSDLSLVIN-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.77
Rot. Bonds4

About 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine

2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 126389994) has the molecular formula C12H7F3N4O4S and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID126389994
Molecular FormulaC12H7F3N4O4S
Molecular Weight360.27 g/mol
Exact Mass360.01
IUPAC Name2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H7F3N4O4S/c1-6-4-10(12(13,14)15)17-11(16-6)24-9-3-2-7(18(20)21)5-8(9)19(22)23/h2-5H,1H3
InChIKeyLUJMLHSDLSLVIN-UHFFFAOYSA-N
XLogP3.77
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
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

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine
CID 54412108
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 3910538
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 125419352
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
CID 154708173
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione
CID 16638425

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine (CID 126389994) is 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is LUJMLHSDLSLVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O4S/c1-6-4-10(12(13,14)15)17-11(16-6)24-9-3-2-7(18(20)21)5-8(9)19(22)23/h2-5H,1H3.
What are the key properties of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine?
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 360.27 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 126389994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).