ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C22H19F4N3O3 — CID 91247738

IUPACethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC.[C-]#[N+]c1cc(F)c(-n2c(=O)c(C)c(C(F)(F)F)n(C)c2=O)cc1Oc1ccccc1
InChIInChI=1S/C20H13F4N3O3.C2H6/c1-11-17(20(22,23)24)26(3)19(29)27(18(11)28)15-10-16(14(25-2)9-13(15)21)30-12-7-5-4-6-8-12;1-2/h4-10H,1,3H3;1-2H3
InChIKeyPUSNICIICHIDMD-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.37
Rot. Bonds3

About ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione

ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 91247738) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID91247738
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Nameethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC.[C-]#[N+]c1cc(F)c(-n2c(=O)c(C)c(C(F)(F)F)n(C)c2=O)cc1Oc1ccccc1
InChIInChI=1S/C20H13F4N3O3.C2H6/c1-11-17(20(22,23)24)26(3)19(29)27(18(11)28)15-10-16(14(25-2)9-13(15)21)30-12-7-5-4-6-8-12;1-2/h4-10H,1,3H3;1-2H3
InChIKeyPUSNICIICHIDMD-UHFFFAOYSA-N
XLogP5.37
TPSA57.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 91247738) is ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC.[C-]#[N+]c1cc(F)c(-n2c(=O)c(C)c(C(F)(F)F)n(C)c2=O)cc1Oc1ccccc1.
What is the InChIKey of ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is PUSNICIICHIDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3.C2H6/c1-11-17(20(22,23)24)26(3)19(29)27(18(11)28)15-10-16(14(25-2)9-13(15)21)30-12-7-5-4-6-8-12;1-2/h4-10H,1,3H3;1-2H3.
What are the key properties of ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 449.40 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1,5-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 91247738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).