5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one

C12H9F3N2O — CID 136692786

IUPAC5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc(F)c(F)c2F)nc[nH]c1=O
InChIInChI=1S/C12H9F3N2O/c1-2-6-11(16-5-17-12(6)18)7-3-4-8(13)10(15)9(7)14/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyYKKGYRWPAQVEQX-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.42
Rot. Bonds2

About 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one

5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one (PubChem CID 136692786) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one
PubChem CID136692786
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc(F)c(F)c2F)nc[nH]c1=O
InChIInChI=1S/C12H9F3N2O/c1-2-6-11(16-5-17-12(6)18)7-3-4-8(13)10(15)9(7)14/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyYKKGYRWPAQVEQX-UHFFFAOYSA-N
XLogP2.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one (CID 136692786) is 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one is CCc1c(-c2ccc(F)c(F)c2F)nc[nH]c1=O.
What is the InChIKey of 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one?
The InChIKey is YKKGYRWPAQVEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-2-6-11(16-5-17-12(6)18)7-3-4-8(13)10(15)9(7)14/h3-5H,2H2,1H3,(H,16,17,18).
What are the key properties of 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one?
5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one has a molecular weight of 254.21 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(2,3,4-trifluorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136692786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).