ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H20N2O5 — CID 672898

IUPACethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCO)C(=O)N[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C16H20N2O5/c1-3-23-15(21)13-10(2)18(8-9-19)16(22)17-14(13)11-4-6-12(20)7-5-11/h4-7,14,19-20H,3,8-9H2,1-2H3,(H,17,22)/t14-/m1/s1
InChIKeyMDUROWBHWIAWDQ-CQSZACIVSA-N
MW320.35 g/mol
LogP1.29
Rot. Bonds5

About ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 672898) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID672898
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCO)C(=O)N[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C16H20N2O5/c1-3-23-15(21)13-10(2)18(8-9-19)16(22)17-14(13)11-4-6-12(20)7-5-11/h4-7,14,19-20H,3,8-9H2,1-2H3,(H,17,22)/t14-/m1/s1
InChIKeyMDUROWBHWIAWDQ-CQSZACIVSA-N
XLogP1.29
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6R)-6-(4-bromophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1279453
ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672901
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl 6-(4-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17398886
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl 6-(2-fluorophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 614962
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 809972
ethyl 3-butyl-4-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 18171054
ethyl (6R)-6-(4-bromophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 92852793
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 672898) is ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CCO)C(=O)N[C@@H]1c1ccc(O)cc1.
What is the InChIKey of ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MDUROWBHWIAWDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-23-15(21)13-10(2)18(8-9-19)16(22)17-14(13)11-4-6-12(20)7-5-11/h4-7,14,19-20H,3,8-9H2,1-2H3,(H,17,22)/t14-/m1/s1.
What are the key properties of ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 672898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).