ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate

C18H19F3N2O4 — CID 16759641

IUPACethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C
InChIInChI=1S/C18H19F3N2O4/c1-4-27-14(25)9-23-10(2)15(11(3)24)16(22-17(23)26)12-6-5-7-13(8-12)18(19,20)21/h5-8,16H,4,9H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyZEQNVXPTQKMIOR-INIZCTEOSA-N
MW384.35 g/mol
LogP3.20
Rot. Bonds5

About ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate

ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate (PubChem CID 16759641) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate
PubChem CID16759641
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Nameethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C
InChIInChI=1S/C18H19F3N2O4/c1-4-27-14(25)9-23-10(2)15(11(3)24)16(22-17(23)26)12-6-5-7-13(8-12)18(19,20)21/h5-8,16H,4,9H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyZEQNVXPTQKMIOR-INIZCTEOSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate (CID 16759641) is ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate is CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C.
What is the InChIKey of ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate?
The InChIKey is ZEQNVXPTQKMIOR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-4-27-14(25)9-23-10(2)15(11(3)24)16(22-17(23)26)12-6-5-7-13(8-12)18(19,20)21/h5-8,16H,4,9H2,1-3H3,(H,22,26)/t16-/m0/s1.
What are the key properties of ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate?
ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate has a molecular weight of 384.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6S)-5-acetyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-3-yl]acetate is sourced from PubChem (CID 16759641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).