2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20N2O5S — CID 7184217

IUPAC2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCSc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C21H20N2O5S/c1-13-18(20(24)26-9-10-29-15-5-3-2-4-6-15)19(23-21(25)22-13)14-7-8-16-17(11-14)28-12-27-16/h2-8,11,19H,9-10,12H2,1H3,(H2,22,23,25)/t19-/m1/s1
InChIKeyLWKDAJNOWQAISD-LJQANCHMSA-N
MW412.47 g/mol
LogP3.38
Rot. Bonds6

About 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7184217) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7184217
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCSc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1
InChIInChI=1S/C21H20N2O5S/c1-13-18(20(24)26-9-10-29-15-5-3-2-4-6-15)19(23-21(25)22-13)14-7-8-16-17(11-14)28-12-27-16/h2-8,11,19H,9-10,12H2,1H3,(H2,22,23,25)/t19-/m1/s1
InChIKeyLWKDAJNOWQAISD-LJQANCHMSA-N
XLogP3.38
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093025
hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089319
2-ethylsulfanylethyl (4R)-6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066574
2,2,3,3,3-pentafluoropropyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099451
2-methoxyethyl (4S)-6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8811004
1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007250
cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099491
cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099408
2-methylsulfanylethyl 6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5234365
ethyl 4-(1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916491
1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036246
(4-methylcyclohexyl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103189

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7184217) is 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCSc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1.
What is the InChIKey of 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LWKDAJNOWQAISD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13-18(20(24)26-9-10-29-15-5-3-2-4-6-15)19(23-21(25)22-13)14-7-8-16-17(11-14)28-12-27-16/h2-8,11,19H,9-10,12H2,1H3,(H2,22,23,25)/t19-/m1/s1.
What are the key properties of 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7184217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).