ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H15F3N2O5 — CID 53232692

IUPACethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C18H15F3N2O5/c1-3-27-16(25)12-13(22-17(26)23-15(12)18(19,20)21)10-7-28-11-5-4-8(2)6-9(11)14(10)24/h4-7,13H,3H2,1-2H3,(H2,22,23,26)
InChIKeyXEISBKBSGOZAFS-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.83
Rot. Bonds3

About ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 53232692) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID53232692
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Nameethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C18H15F3N2O5/c1-3-27-16(25)12-13(22-17(26)23-15(12)18(19,20)21)10-7-28-11-5-4-8(2)6-9(11)14(10)24/h4-7,13H,3H2,1-2H3,(H2,22,23,26)
InChIKeyXEISBKBSGOZAFS-UHFFFAOYSA-N
XLogP2.83
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 53232692) is ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XEISBKBSGOZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-3-27-16(25)12-13(22-17(26)23-15(12)18(19,20)21)10-7-28-11-5-4-8(2)6-9(11)14(10)24/h4-7,13H,3H2,1-2H3,(H2,22,23,26).
What are the key properties of ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 53232692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).