[2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate

C15H10F6N2O4 — CID 87804917

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C15H10F6N2O4/c1-2-26-13(25)27-10-6-22-11(23-12(10)24)7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-6H,2H2,1H3,(H,22,23,24)
InChIKeyOADXIKKMADNDKB-UHFFFAOYSA-N
MW396.24 g/mol
LogP4.01
Rot. Bonds3

About [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate

[2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate (PubChem CID 87804917) has the molecular formula C15H10F6N2O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate
PubChem CID87804917
Molecular FormulaC15H10F6N2O4
Molecular Weight396.24 g/mol
Exact Mass396.05
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C15H10F6N2O4/c1-2-26-13(25)27-10-6-22-11(23-12(10)24)7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-6H,2H2,1H3,(H,22,23,24)
InChIKeyOADXIKKMADNDKB-UHFFFAOYSA-N
XLogP4.01
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate (CID 87804917) is [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate is CCOC(=O)Oc1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate?
The InChIKey is OADXIKKMADNDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2O4/c1-2-26-13(25)27-10-6-22-11(23-12(10)24)7-3-8(14(16,17)18)5-9(4-7)15(19,20)21/h3-6H,2H2,1H3,(H,22,23,24).
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate?
[2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate has a molecular weight of 396.24 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-1H-pyrimidin-5-yl] ethyl carbonate is sourced from PubChem (CID 87804917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).