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

C18H18N2O5 — CID 11473328

IUPACethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C18H18N2O5/c1-4-24-17(22)14-10(3)19-18(23)20-15(14)12-8-25-13-6-5-9(2)7-11(13)16(12)21/h5-8,15H,4H2,1-3H3,(H2,19,20,23)
InChIKeyXOCIJIFBUSBYKG-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.29
Rot. Bonds3

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

ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11473328) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11473328
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C18H18N2O5/c1-4-24-17(22)14-10(3)19-18(23)20-15(14)12-8-25-13-6-5-9(2)7-11(13)16(12)21/h5-8,15H,4H2,1-3H3,(H2,19,20,23)
InChIKeyXOCIJIFBUSBYKG-UHFFFAOYSA-N
XLogP2.29
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3090141
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CID 3091105
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CID 621508
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CID 53232691
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CID 2907056
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CID 2907479
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CID 2836960
CID 2836960

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11473328) is ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1coc2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XOCIJIFBUSBYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-4-24-17(22)14-10(3)19-18(23)20-15(14)12-8-25-13-6-5-9(2)7-11(13)16(12)21/h5-8,15H,4H2,1-3H3,(H2,19,20,23).
What are the key properties of ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(6-methyl-4-oxochromen-3-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11473328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).