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

C23H20N2O5 — CID 54582887

IUPACethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C23H20N2O5/c1-3-29-22(27)18-19(14-7-5-4-6-8-14)24-23(28)25-20(18)16-12-30-17-10-9-13(2)11-15(17)21(16)26/h4-12,20H,3H2,1-2H3,(H2,24,25,28)
InChIKeyNZMHMDMJGLBXTC-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.43
Rot. Bonds4

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

ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 54582887) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID54582887
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Nameethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C23H20N2O5/c1-3-29-22(27)18-19(14-7-5-4-6-8-14)24-23(28)25-20(18)16-12-30-17-10-9-13(2)11-15(17)21(16)26/h4-12,20H,3H2,1-2H3,(H2,24,25,28)
InChIKeyNZMHMDMJGLBXTC-UHFFFAOYSA-N
XLogP3.43
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 2978984
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CID 3090143
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CID 3090729
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CID 3276348
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CID 3569549
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CID 5461673
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CID 3089397
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 54582887) is ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1coc2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NZMHMDMJGLBXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-3-29-22(27)18-19(14-7-5-4-6-8-14)24-23(28)25-20(18)16-12-30-17-10-9-13(2)11-15(17)21(16)26/h4-12,20H,3H2,1-2H3,(H2,24,25,28).
What are the key properties of ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(6-methyl-4-oxochromen-3-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 3.43, 4 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-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 54582887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).