(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate

C18H21N2O7- — CID 7126638

IUPAC(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O[C@@H](C)C(=O)[O-])c(OC)c1
InChIInChI=1S/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,15H,5H2,1-4H3,(H,21,22)(H2,19,20,24)/p-1/t10-,15-/m0/s1
InChIKeyJUQKGIKRKGDJLN-BONVTDFDSA-M
MW377.37 g/mol
LogP0.40
Rot. Bonds7

About (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate

(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate (PubChem CID 7126638) has the molecular formula C18H21N2O7- and a molecular weight of 377.37 g/mol. Its IUPAC name is (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate
PubChem CID7126638
Molecular FormulaC18H21N2O7-
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O[C@@H](C)C(=O)[O-])c(OC)c1
InChIInChI=1S/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,15H,5H2,1-4H3,(H,21,22)(H2,19,20,24)/p-1/t10-,15-/m0/s1
InChIKeyJUQKGIKRKGDJLN-BONVTDFDSA-M
XLogP0.40
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
ethyl (4S)-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 834816
ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2863237
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317704
ethyl 4-(3-cyclopentyloxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 142652683
ethyl (4S)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41056647
2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7103018
[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5287257
pentyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3466442
ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
2-chloroethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7219062
propan-2-yl 4-(3-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate?
The IUPAC name of (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate (CID 7126638) is (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O[C@@H](C)C(=O)[O-])c(OC)c1.
What is the InChIKey of (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate?
The InChIKey is JUQKGIKRKGDJLN-BONVTDFDSA-M. The full InChI is InChI=1S/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,15H,5H2,1-4H3,(H,21,22)(H2,19,20,24)/p-1/t10-,15-/m0/s1.
What are the key properties of (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate?
(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate has a molecular weight of 377.37 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 7126638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).