2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O4 — CID 7105864

IUPAC2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C18H24N2O4/c1-4-13-6-8-14(9-7-13)16-15(12(3)19-18(22)20-16)17(21)24-11-10-23-5-2/h6-9,16H,4-5,10-11H2,1-3H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyODLBZIPPICOENK-INIZCTEOSA-N
MW332.40 g/mol
LogP2.46
Rot. Bonds7

About 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7105864) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7105864
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C18H24N2O4/c1-4-13-6-8-14(9-7-13)16-15(12(3)19-18(22)20-16)17(21)24-11-10-23-5-2/h6-9,16H,4-5,10-11H2,1-3H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyODLBZIPPICOENK-INIZCTEOSA-N
XLogP2.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanylethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111634
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
propyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45076162
pentyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308296
2-methoxyethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855893
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2923773
butyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855343
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
[(2R)-butan-2-yl] (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 742670
2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7028692
2-ethylsulfanylethyl (4R)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115431

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7105864) is 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(CC)cc1.
What is the InChIKey of 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ODLBZIPPICOENK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-13-6-8-14(9-7-13)16-15(12(3)19-18(22)20-16)17(21)24-11-10-23-5-2/h6-9,16H,4-5,10-11H2,1-3H3,(H2,19,20,22)/t16-/m0/s1.
What are the key properties of 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7105864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).