methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H23ClN2O5S — CID 41435032

IUPACmethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccc3c(c2)CCCC3)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O5S/c1-31-22(27)20-19(25-23(28)26-21(20)15-6-9-17(24)10-7-15)13-32(29,30)18-11-8-14-4-2-3-5-16(14)12-18/h6-12,21H,2-5,13H2,1H3,(H2,25,26,28)/t21-/m1/s1
InChIKeyVBAUCLHMUVXGJA-OAQYLSRUSA-N
MW474.97 g/mol
LogP3.47
Rot. Bonds5

About methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41435032) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41435032
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Namemethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccc3c(c2)CCCC3)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O5S/c1-31-22(27)20-19(25-23(28)26-21(20)15-6-9-17(24)10-7-15)13-32(29,30)18-11-8-14-4-2-3-5-16(14)12-18/h6-12,21H,2-5,13H2,1H3,(H2,25,26,28)/t21-/m1/s1
InChIKeyVBAUCLHMUVXGJA-OAQYLSRUSA-N
XLogP3.47
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-4-(4-chlorophenyl)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435031
methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257645
methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701060
methyl (4R)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434868
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257663
methyl (4R)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701085
methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299920
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257647
methyl (4S)-6-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701122
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257652
methyl (4S)-6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434786

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41435032) is methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CS(=O)(=O)c2ccc3c(c2)CCCC3)NC(=O)N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VBAUCLHMUVXGJA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-31-22(27)20-19(25-23(28)26-21(20)15-6-9-17(24)10-7-15)13-32(29,30)18-11-8-14-4-2-3-5-16(14)12-18/h6-12,21H,2-5,13H2,1H3,(H2,25,26,28)/t21-/m1/s1.
What are the key properties of methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 474.97 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41435032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).