2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H26N2O3S — CID 7117237

IUPAC2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C19H26N2O3S/c1-5-25-11-10-24-18(22)16-13(4)20-19(23)21-17(16)15-8-6-14(7-9-15)12(2)3/h6-9,12,17H,5,10-11H2,1-4H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyYLXIFTIRYODJTD-QGZVFWFLSA-N
MW362.50 g/mol
LogP3.73
Rot. Bonds7

About 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7117237) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7117237
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C19H26N2O3S/c1-5-25-11-10-24-18(22)16-13(4)20-19(23)21-17(16)15-8-6-14(7-9-15)12(2)3/h6-9,12,17H,5,10-11H2,1-4H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyYLXIFTIRYODJTD-QGZVFWFLSA-N
XLogP3.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.73
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-methylsulfanylethyl 6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5234365
2-ethylsulfanylethyl (4R)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115431
2-ethylsulfanylethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111634
2-ethylsulfanylethyl (4S)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088756
2-ethylsulfanylethyl (4R)-6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066574
2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112442
2-ethylsulfanylethyl 4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855441
4-[(4R)-5-(2-ethylsulfanylethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7088214
2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7316034
benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845635
2-ethylsulfanylethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855209
2-propan-2-yloxyethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102947

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7117237) is 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YLXIFTIRYODJTD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-5-25-11-10-24-18(22)16-13(4)20-19(23)21-17(16)15-8-6-14(7-9-15)12(2)3/h6-9,12,17H,5,10-11H2,1-4H3,(H2,20,21,23)/t17-/m1/s1.
What are the key properties of 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 362.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7117237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).