methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

C19H24N2O5 — CID 16745559

IUPACmethyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N(CC)C(C)=C(C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C19H24N2O5/c1-5-20-13(3)16(18(23)25-4)17(14-10-8-7-9-11-14)21(19(20)24)12-15(22)26-6-2/h7-11,17H,5-6,12H2,1-4H3/t17-/m0/s1
InChIKeyMGBMAOLCBKLRLH-KRWDZBQOSA-N
MW360.41 g/mol
LogP2.50
Rot. Bonds6

About methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 16745559) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID16745559
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N(CC)C(C)=C(C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C19H24N2O5/c1-5-20-13(3)16(18(23)25-4)17(14-10-8-7-9-11-14)21(19(20)24)12-15(22)26-6-2/h7-11,17H,5-6,12H2,1-4H3/t17-/m0/s1
InChIKeyMGBMAOLCBKLRLH-KRWDZBQOSA-N
XLogP2.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (CID 16745559) is methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is CCOC(=O)CN1C(=O)N(CC)C(C)=C(C(=O)OC)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is MGBMAOLCBKLRLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-5-20-13(3)16(18(23)25-4)17(14-10-8-7-9-11-14)21(19(20)24)12-15(22)26-6-2/h7-11,17H,5-6,12H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16745559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).