2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C12H7F3N4O5S — CID 135473748

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H7F3N4O5S/c1-5-2-9(20)17-11(16-5)25-10-7(18(21)22)3-6(12(13,14)15)4-8(10)19(23)24/h2-4H,1H3,(H,16,17,20)
InChIKeyXHTDPOYTOGYPLX-UHFFFAOYSA-N
MW376.27 g/mol
LogP3.06
Rot. Bonds4

About 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135473748) has the molecular formula C12H7F3N4O5S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135473748
Molecular FormulaC12H7F3N4O5S
Molecular Weight376.27 g/mol
Exact Mass376.01
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H7F3N4O5S/c1-5-2-9(20)17-11(16-5)25-10-7(18(21)22)3-6(12(13,14)15)4-8(10)19(23)24/h2-4H,1H3,(H,16,17,20)
InChIKeyXHTDPOYTOGYPLX-UHFFFAOYSA-N
XLogP3.06
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135473748) is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XHTDPOYTOGYPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O5S/c1-5-2-9(20)17-11(16-5)25-10-7(18(21)22)3-6(12(13,14)15)4-8(10)19(23)24/h2-4H,1H3,(H,16,17,20).
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 376.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135473748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).