ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H20N2O7 — CID 42952224

IUPACethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc3ccc(=O)oc3c2)NC(=O)NC1c1ccc(C)o1
InChIInChI=1S/C22H20N2O7/c1-3-28-21(26)19-15(23-22(27)24-20(19)16-8-4-12(2)30-16)11-29-14-7-5-13-6-9-18(25)31-17(13)10-14/h4-10,20H,3,11H2,1-2H3,(H2,23,24,27)
InChIKeySVIDDMQRVCYCEB-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.94
Rot. Bonds6

About ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42952224) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42952224
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Nameethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc3ccc(=O)oc3c2)NC(=O)NC1c1ccc(C)o1
InChIInChI=1S/C22H20N2O7/c1-3-28-21(26)19-15(23-22(27)24-20(19)16-8-4-12(2)30-16)11-29-14-7-5-13-6-9-18(25)31-17(13)10-14/h4-10,20H,3,11H2,1-2H3,(H2,23,24,27)
InChIKeySVIDDMQRVCYCEB-UHFFFAOYSA-N
XLogP2.94
TPSA120.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-4-methyl-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571235
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
CID 122148536
[(4S)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-amino-4-methoxythieno[2,3-d]pyrimidine-6-carboxylate
CID 39977290
ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053150
[(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 98369174
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25475320
ethyl (4R)-6-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]oxymethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25474592
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39042009
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42946298
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977268
ethyl 6-[[2-(furan-2-carbonylamino)acetyl]oxymethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053168
N-methyl-N-(2-methylcyclohexyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 134004095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42952224) is ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc3ccc(=O)oc3c2)NC(=O)NC1c1ccc(C)o1.
What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SVIDDMQRVCYCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-3-28-21(26)19-15(23-22(27)24-20(19)16-8-4-12(2)30-16)11-29-14-7-5-13-6-9-18(25)31-17(13)10-14/h4-10,20H,3,11H2,1-2H3,(H2,23,24,27).
What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 424.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42952224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).