1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

C17H22N2O5S — CID 58218239

IUPAC1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H22N2O5S/c1-14(15-6-3-2-4-7-15)12-25(22,23)11-5-10-24-13-19-9-8-16(20)18-17(19)21/h2-4,6-9,14H,5,10-13H2,1H3,(H,18,20,21)/t14-/m0/s1
InChIKeySVWFGLGAZUZVEE-AWEZNQCLSA-N
MW366.44 g/mol
LogP1.12
Rot. Bonds9

About 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218239) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218239
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H22N2O5S/c1-14(15-6-3-2-4-7-15)12-25(22,23)11-5-10-24-13-19-9-8-16(20)18-17(19)21/h2-4,6-9,14H,5,10-13H2,1H3,(H,18,20,21)/t14-/m0/s1
InChIKeySVWFGLGAZUZVEE-AWEZNQCLSA-N
XLogP1.12
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218239) is 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is C[C@@H](CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is SVWFGLGAZUZVEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-14(15-6-3-2-4-7-15)12-25(22,23)11-5-10-24-13-19-9-8-16(20)18-17(19)21/h2-4,6-9,14H,5,10-13H2,1H3,(H,18,20,21)/t14-/m0/s1.
What are the key properties of 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 366.44 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-phenylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).