4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C19H14F3N3O4 — CID 3119595

IUPAC4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)o1
InChIInChI=1S/C19H14F3N3O4/c1-10-8-15(25(27)28)11(2)7-14(10)16-6-5-13(29-16)4-3-12-9-17(19(20,21)22)24-18(26)23-12/h3-9H,1-2H3,(H,23,24,26)
InChIKeyDZITXZPYJSRQFQ-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.74
Rot. Bonds4

About 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 3119595) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID3119595
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC Name4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)o1
InChIInChI=1S/C19H14F3N3O4/c1-10-8-15(25(27)28)11(2)7-14(10)16-6-5-13(29-16)4-3-12-9-17(19(20,21)22)24-18(26)23-12/h3-9H,1-2H3,(H,23,24,26)
InChIKeyDZITXZPYJSRQFQ-UHFFFAOYSA-N
XLogP4.74
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 3119595) is 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)o1.
What is the InChIKey of 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is DZITXZPYJSRQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c1-10-8-15(25(27)28)11(2)7-14(10)16-6-5-13(29-16)4-3-12-9-17(19(20,21)22)24-18(26)23-12/h3-9H,1-2H3,(H,23,24,26).
What are the key properties of 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 405.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 3119595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).