ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

C21H22N2O5 — CID 3238905

IUPACethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H22N2O5/c1-4-28-20(25)17-18(14-10-11-15(24)16(12-14)27-3)22-21(26)23(2)19(17)13-8-6-5-7-9-13/h5-12,18,24H,4H2,1-3H3,(H,22,26)
InChIKeyUHWOGWOHNKCEQU-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.07
Rot. Bonds5

About ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3238905) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3238905
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H22N2O5/c1-4-28-20(25)17-18(14-10-11-15(24)16(12-14)27-3)22-21(26)23(2)19(17)13-8-6-5-7-9-13/h5-12,18,24H,4H2,1-3H3,(H,22,26)
InChIKeyUHWOGWOHNKCEQU-UHFFFAOYSA-N
XLogP3.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 3238905) is ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UHWOGWOHNKCEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-28-20(25)17-18(14-10-11-15(24)16(12-14)27-3)22-21(26)23(2)19(17)13-8-6-5-7-9-13/h5-12,18,24H,4H2,1-3H3,(H,22,26).
What are the key properties of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3238905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).