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

C23H17F3N2O5 — CID 53232691

IUPACethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C23H17F3N2O5/c1-2-32-21(30)17-18(27-22(31)28-20(17)23(24,25)26)15-11-33-16-9-8-13(10-14(16)19(15)29)12-6-4-3-5-7-12/h3-11,18H,2H2,1H3,(H2,27,28,31)
InChIKeyUDZMHPLBMQSMHB-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.19
Rot. Bonds4

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

ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 53232691) has the molecular formula C23H17F3N2O5 and a molecular weight of 458.39 g/mol. Its IUPAC name is ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID53232691
Molecular FormulaC23H17F3N2O5
Molecular Weight458.39 g/mol
Exact Mass458.11
IUPAC Nameethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C23H17F3N2O5/c1-2-32-21(30)17-18(27-22(31)28-20(17)23(24,25)26)15-11-33-16-9-8-13(10-14(16)19(15)29)12-6-4-3-5-7-12/h3-11,18H,2H2,1H3,(H2,27,28,31)
InChIKeyUDZMHPLBMQSMHB-UHFFFAOYSA-N
XLogP4.19
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.19
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-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 53232691) is ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1coc2ccc(-c3ccccc3)cc2c1=O.
What is the InChIKey of ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UDZMHPLBMQSMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O5/c1-2-32-21(30)17-18(27-22(31)28-20(17)23(24,25)26)15-11-33-16-9-8-13(10-14(16)19(15)29)12-6-4-3-5-7-12/h3-11,18H,2H2,1H3,(H2,27,28,31).
What are the key properties of ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.39 g/mol, XLogP of 4.19, 4 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-oxo-6-phenylchromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 53232691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).