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

C21H30N2O6S — CID 58218473

IUPAC1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C21H30N2O6S/c1-4-17(3)29-19-8-5-7-18(13-19)16(2)14-30(26,27)12-6-11-28-15-23-10-9-20(24)22-21(23)25/h5,7-10,13,16-17H,4,6,11-12,14-15H2,1-3H3,(H,22,24,25)/t16-,17-/m0/s1
InChIKeyDRQQCGZRZAOVAN-IRXDYDNUSA-N
MW438.55 g/mol
LogP2.30
Rot. Bonds12

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

1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218473) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218473
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC[C@H](C)Oc1cccc([C@@H](C)CS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C21H30N2O6S/c1-4-17(3)29-19-8-5-7-18(13-19)16(2)14-30(26,27)12-6-11-28-15-23-10-9-20(24)22-21(23)25/h5,7-10,13,16-17H,4,6,11-12,14-15H2,1-3H3,(H,22,24,25)/t16-,17-/m0/s1
InChIKeyDRQQCGZRZAOVAN-IRXDYDNUSA-N
XLogP2.30
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.30
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)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218168
1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308849
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-cyclopentyloxyphenyl)propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218256
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218164
1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]-1,3,5-triazine-2,4-dione
CID 158588270
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218424
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67021759
1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropyl]pyrimidine-2,4-dione
CID 58218520
1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
CID 58218315
N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 141353229

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218473) is 1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is CC[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)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is DRQQCGZRZAOVAN-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-4-17(3)29-19-8-5-7-18(13-19)16(2)14-30(26,27)12-6-11-28-15-23-10-9-20(24)22-21(23)25/h5,7-10,13,16-17H,4,6,11-12,14-15H2,1-3H3,(H,22,24,25)/t16-,17-/m0/s1.
What are the key properties of 1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 438.55 g/mol, XLogP of 2.30, 12 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)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).