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

C28H22N2O5 — CID 54580901

IUPACethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1coc2ccc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C28H22N2O5/c1-2-34-27(32)23-24(18-11-7-4-8-12-18)29-28(33)30-25(23)21-16-35-22-14-13-19(15-20(22)26(21)31)17-9-5-3-6-10-17/h3-16,25H,2H2,1H3,(H2,29,30,33)
InChIKeyDNYBHRQYSKGYEZ-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.79
Rot. Bonds5

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

ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 54580901) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID54580901
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Nameethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1coc2ccc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C28H22N2O5/c1-2-34-27(32)23-24(18-11-7-4-8-12-18)29-28(33)30-25(23)21-16-35-22-14-13-19(15-20(22)26(21)31)17-9-5-3-6-10-17/h3-16,25H,2H2,1H3,(H2,29,30,33)
InChIKeyDNYBHRQYSKGYEZ-UHFFFAOYSA-N
XLogP4.79
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

Ethyl 4-[3-(ethoxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2947286
4-(4-Methoxyphenyl)-6-phenyl-5-ethoxy-carbonyl-3,4-dihydropyrimidin-2(1h)-one
CID 3569549
Benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461673
2-Phenoxyethyl 4-(4-(benzyloxy)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854870
Ethyl 1-benzyl-2-hydroxy-4-(4-methoxyphenyl)-6-methyl-1,4-dihydro-5-pyrimidinecarboxylate
CID 2937044
ethyl 2-oxo-4-(4-oxo-6-phenyl-chromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 53232691
Methyl 4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907056
Benzyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3090142
ethyl 2-oxo-4-(4-oxochromen-3-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 53232690
ethyl 4-(6-methyl-4-oxo-chromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 53232692
ethyl 4-(5-methyl-4-oxo-chromen-3-yl)-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 53232793
ethyl 4-[3-(4-methoxyphenyl)-8-methyl-2-oxochromen-6-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71574504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 54580901) is ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1coc2ccc(-c3ccccc3)cc2c1=O.
What is the InChIKey of ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DNYBHRQYSKGYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-2-34-27(32)23-24(18-11-7-4-8-12-18)29-28(33)30-25(23)21-16-35-22-14-13-19(15-20(22)26(21)31)17-9-5-3-6-10-17/h3-16,25H,2H2,1H3,(H2,29,30,33).
What are the key properties of ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.79, 5 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-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 54580901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).