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

C17H22N2O5 — CID 672901

IUPACethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCO)C(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O5/c1-4-24-16(21)14-11(2)19(9-10-20)17(22)18-15(14)12-5-7-13(23-3)8-6-12/h5-8,15,20H,4,9-10H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyOVNOHUAKTBMEGD-HNNXBMFYSA-N
MW334.37 g/mol
LogP1.59
Rot. Bonds6

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

ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 672901) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID672901
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCO)C(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O5/c1-4-24-16(21)14-11(2)19(9-10-20)17(22)18-15(14)12-5-7-13(23-3)8-6-12/h5-8,15,20H,4,9-10H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyOVNOHUAKTBMEGD-HNNXBMFYSA-N
XLogP1.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672898
ethyl (6R)-6-(4-bromophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1279453
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
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
2-methoxyethyl (6R)-3-ethyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822090
4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate
CID 2537953
2-methoxyethyl (6S)-3-ethyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822089
ethyl (6R)-6-(4-bromophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 92852793

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 672901) is ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CCO)C(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OVNOHUAKTBMEGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-24-16(21)14-11(2)19(9-10-20)17(22)18-15(14)12-5-7-13(23-3)8-6-12/h5-8,15,20H,4,9-10H2,1-3H3,(H,18,22)/t15-/m0/s1.
What are the key properties of ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 672901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).