3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one

C13H12F3N3O3 — CID 2831697

IUPAC3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccccc2C(F)(F)F)NC(=O)N1C
InChIInChI=1S/C13H12F3N3O3/c1-7-11(19(21)22)10(17-12(20)18(7)2)8-5-3-4-6-9(8)13(14,15)16/h3-6,10H,1-2H3,(H,17,20)
InChIKeyUEABLMDXZTYDMA-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.91
Rot. Bonds2

About 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one

3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one (PubChem CID 2831697) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one
PubChem CID2831697
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccccc2C(F)(F)F)NC(=O)N1C
InChIInChI=1S/C13H12F3N3O3/c1-7-11(19(21)22)10(17-12(20)18(7)2)8-5-3-4-6-9(8)13(14,15)16/h3-6,10H,1-2H3,(H,17,20)
InChIKeyUEABLMDXZTYDMA-UHFFFAOYSA-N
XLogP2.91
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one (CID 2831697) is 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one is CC1=C([N+](=O)[O-])C(c2ccccc2C(F)(F)F)NC(=O)N1C.
What is the InChIKey of 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one?
The InChIKey is UEABLMDXZTYDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-7-11(19(21)22)10(17-12(20)18(7)2)8-5-3-4-6-9(8)13(14,15)16/h3-6,10H,1-2H3,(H,17,20).
What are the key properties of 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one?
3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one has a molecular weight of 315.25 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-nitro-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 2831697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).