ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one

C19H17F3N2O — CID 143447464

IUPACethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
SMILESCC.O=c1nc(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C17H11F3N2O.C2H6/c18-17(19,20)13-8-6-12(7-9-13)15-10-14(21-16(23)22-15)11-4-2-1-3-5-11;1-2/h1-10H,(H,21,22,23);1-2H3
InChIKeyYEFSDETYDDROIO-UHFFFAOYSA-N
MW346.35 g/mol
LogP5.15
Rot. Bonds2

About ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one

ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one (PubChem CID 143447464) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Nameethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
PubChem CID143447464
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Nameethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
SMILESCC.O=c1nc(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C17H11F3N2O.C2H6/c18-17(19,20)13-8-6-12(7-9-13)15-10-14(21-16(23)22-15)11-4-2-1-3-5-11;1-2/h1-10H,(H,21,22,23);1-2H3
InChIKeyYEFSDETYDDROIO-UHFFFAOYSA-N
XLogP5.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one?
The IUPAC name of ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one (CID 143447464) is ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one.
What is the SMILES notation for ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one?
The canonical SMILES for ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one is CC.O=c1nc(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one?
The InChIKey is YEFSDETYDDROIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O.C2H6/c18-17(19,20)13-8-6-12(7-9-13)15-10-14(21-16(23)22-15)11-4-2-1-3-5-11;1-2/h1-10H,(H,21,22,23);1-2H3.
What are the key properties of ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one?
ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one has a molecular weight of 346.35 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-phenyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 143447464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).