1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

C22H32N2O6S — CID 58218168

IUPAC1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCCC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C22H32N2O6S/c1-4-7-18(3)30-20-9-5-8-19(14-20)17(2)15-31(27,28)13-6-12-29-16-24-11-10-21(25)23-22(24)26/h5,8-11,14,17-18H,4,6-7,12-13,15-16H2,1-3H3,(H,23,25,26)/t17-,18-/m0/s1
InChIKeyAVTOTRATECUOBQ-ROUUACIJSA-N
MW452.57 g/mol
LogP2.69
Rot. Bonds13

About 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218168) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218168
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCCC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C22H32N2O6S/c1-4-7-18(3)30-20-9-5-8-19(14-20)17(2)15-31(27,28)13-6-12-29-16-24-11-10-21(25)23-22(24)26/h5,8-11,14,17-18H,4,6-7,12-13,15-16H2,1-3H3,(H,23,25,26)/t17-,18-/m0/s1
InChIKeyAVTOTRATECUOBQ-ROUUACIJSA-N
XLogP2.69
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218473
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218460
1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218290
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218164
1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308849
1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione
CID 158588270
1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218183
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67021759
1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
CID 58218315
1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
CID 58218174
N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 141353229
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]butyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 146353091

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218168) is 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is CCC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is AVTOTRATECUOBQ-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-4-7-18(3)30-20-9-5-8-19(14-20)17(2)15-31(27,28)13-6-12-29-16-24-11-10-21(25)23-22(24)26/h5,8-11,14,17-18H,4,6-7,12-13,15-16H2,1-3H3,(H,23,25,26)/t17-,18-/m0/s1.
What are the key properties of 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 452.57 g/mol, XLogP of 2.69, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).