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

C18H24N2O5S — CID 58218183

IUPAC1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC(C)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H24N2O5S/c1-18(2,15-7-4-3-5-8-15)13-26(23,24)12-6-11-25-14-20-10-9-16(21)19-17(20)22/h3-5,7-10H,6,11-14H2,1-2H3,(H,19,21,22)
InChIKeyYDCLAKWEBQOOER-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.29
Rot. Bonds9

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

1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218183) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218183
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC(C)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H24N2O5S/c1-18(2,15-7-4-3-5-8-15)13-26(23,24)12-6-11-25-14-20-10-9-16(21)19-17(20)22/h3-5,7-10H,6,11-14H2,1-2H3,(H,19,21,22)
InChIKeyYDCLAKWEBQOOER-UHFFFAOYSA-N
XLogP1.29
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.29
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-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218183) is 1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione is CC(C)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is YDCLAKWEBQOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-18(2,15-7-4-3-5-8-15)13-26(23,24)12-6-11-25-14-20-10-9-16(21)19-17(20)22/h3-5,7-10H,6,11-14H2,1-2H3,(H,19,21,22).
What are the key properties of 1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 380.47 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).