ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O5 — CID 110842622

IUPACethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccccc1O
InChIInChI=1S/C20H20N2O5/c1-3-27-19(24)16-17(12-8-10-13(26-2)11-9-12)21-20(25)22-18(16)14-6-4-5-7-15(14)23/h4-11,18,23H,3H2,1-2H3,(H2,21,22,25)
InChIKeyASQIRYMPGYZKSD-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.73
Rot. Bonds5

About ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110842622) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110842622
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccccc1O
InChIInChI=1S/C20H20N2O5/c1-3-27-19(24)16-17(12-8-10-13(26-2)11-9-12)21-20(25)22-18(16)14-6-4-5-7-15(14)23/h4-11,18,23H,3H2,1-2H3,(H2,21,22,25)
InChIKeyASQIRYMPGYZKSD-UHFFFAOYSA-N
XLogP2.73
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1108932
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842831
ethyl 4-[4-(4-chlorophenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845250
ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596382
ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843242
ethyl 4-(3,5-dichloro-4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844613
ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3105311
propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842627
ethyl 6-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842873
ethyl 6-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844040
ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110842622) is ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccccc1O.
What is the InChIKey of ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ASQIRYMPGYZKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-27-19(24)16-17(12-8-10-13(26-2)11-9-12)21-20(25)22-18(16)14-6-4-5-7-15(14)23/h4-11,18,23H,3H2,1-2H3,(H2,21,22,25).
What are the key properties of ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110842622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).