2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate

C24H28N2O4S — CID 7034952

IUPAC2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-4-31-15-14-29-23(27)21-17(2)26(3)24(28)25-22(21)19-10-12-20(13-11-19)30-16-18-8-6-5-7-9-18/h5-13,22H,4,14-16H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeyWBEHYWOLRMMKAK-JOCHJYFZSA-N
MW440.57 g/mol
LogP4.53
Rot. Bonds9

About 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate

2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7034952) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7034952
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-4-31-15-14-29-23(27)21-17(2)26(3)24(28)25-22(21)19-10-12-20(13-11-19)30-16-18-8-6-5-7-9-18/h5-13,22H,4,14-16H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeyWBEHYWOLRMMKAK-JOCHJYFZSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-ethoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 2260528
2-ethylsulfanylethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863706
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409
2-phenylethyl (6S)-3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 1018864
methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862860
benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 1038416
2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7013132
2-methoxyethyl (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409
2-ethoxyethyl 6-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2936399
2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983275
2-phenylethyl (6R)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983274

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 7034952) is 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WBEHYWOLRMMKAK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-4-31-15-14-29-23(27)21-17(2)26(3)24(28)25-22(21)19-10-12-20(13-11-19)30-16-18-8-6-5-7-9-18/h5-13,22H,4,14-16H2,1-3H3,(H,25,28)/t22-/m1/s1.
What are the key properties of 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7034952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).