ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C16H14F6N2O3 — CID 91081455

IUPACethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)NC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6N2O3/c1-3-27-13(25)11-7(2)23-14(26)24-12(11)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-6,11-12H,3H2,1-2H3,(H,24,26)
InChIKeyQINBJCUNPIOQRO-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.13
Rot. Bonds3

About ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91081455) has the molecular formula C16H14F6N2O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91081455
Molecular FormulaC16H14F6N2O3
Molecular Weight396.29 g/mol
Exact Mass396.09
IUPAC Nameethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)NC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6N2O3/c1-3-27-13(25)11-7(2)23-14(26)24-12(11)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-6,11-12H,3H2,1-2H3,(H,24,26)
InChIKeyQINBJCUNPIOQRO-UHFFFAOYSA-N
XLogP4.13
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91081455) is ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=O)NC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QINBJCUNPIOQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O3/c1-3-27-13(25)11-7(2)23-14(26)24-12(11)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22/h4-6,11-12H,3H2,1-2H3,(H,24,26).
What are the key properties of ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91081455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).