methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O8S — CID 41434885

IUPACmethyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3cc(OC)ccc3OC)=C2C(=O)OC)cc1
InChIInChI=1S/C23H26N2O8S/c1-5-33-15-8-6-14(7-9-15)21-20(22(26)32-4)17(24-23(27)25-21)13-34(28,29)19-12-16(30-2)10-11-18(19)31-3/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27)/t21-/m0/s1
InChIKeyRXWJKHORNWIGQD-NRFANRHFSA-N
MW490.53 g/mol
LogP2.36
Rot. Bonds9

About methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41434885) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41434885
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Namemethyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3cc(OC)ccc3OC)=C2C(=O)OC)cc1
InChIInChI=1S/C23H26N2O8S/c1-5-33-15-8-6-14(7-9-15)21-20(22(26)32-4)17(24-23(27)25-21)13-34(28,29)19-12-16(30-2)10-11-18(19)31-3/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27)/t21-/m0/s1
InChIKeyRXWJKHORNWIGQD-NRFANRHFSA-N
XLogP2.36
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (4S)-4-(3-chlorophenyl)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434775
methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16800451
methyl (4R)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434868
methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506890
methyl (4R)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701085
methyl (4R)-4-(4-chlorophenyl)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435031
methyl (4S)-6-[(4-methoxyphenoxy)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457559
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299910
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299902
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299907
ethyl 6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506884

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41434885) is methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3cc(OC)ccc3OC)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RXWJKHORNWIGQD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-5-33-15-8-6-14(7-9-15)21-20(22(26)32-4)17(24-23(27)25-21)13-34(28,29)19-12-16(30-2)10-11-18(19)31-3/h6-12,21H,5,13H2,1-4H3,(H2,24,25,27)/t21-/m0/s1.
What are the key properties of methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41434885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).