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

C17H13F3N2O5 — CID 53232690

IUPACethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccccc2c1=O
InChIInChI=1S/C17H13F3N2O5/c1-2-26-15(24)11-12(21-16(25)22-14(11)17(18,19)20)9-7-27-10-6-4-3-5-8(10)13(9)23/h3-7,12H,2H2,1H3,(H2,21,22,25)
InChIKeyHYRMMULMPWIDQR-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.53
Rot. Bonds3

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

ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 53232690) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID53232690
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Nameethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccccc2c1=O
InChIInChI=1S/C17H13F3N2O5/c1-2-26-15(24)11-12(21-16(25)22-14(11)17(18,19)20)9-7-27-10-6-4-3-5-8(10)13(9)23/h3-7,12H,2H2,1H3,(H2,21,22,25)
InChIKeyHYRMMULMPWIDQR-UHFFFAOYSA-N
XLogP2.53
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 53232690) is ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccccc2c1=O.
What is the InChIKey of ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HYRMMULMPWIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c1-2-26-15(24)11-12(21-16(25)22-14(11)17(18,19)20)9-7-27-10-6-4-3-5-8(10)13(9)23/h3-7,12H,2H2,1H3,(H2,21,22,25).
What are the key properties of ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 53232690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).