1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

C22H30N2O6S — CID 58218424

IUPAC1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC(C)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C22H30N2O6S/c1-22(2,18-5-3-6-19(13-18)30-14-17-7-8-17)15-31(27,28)12-4-11-29-16-24-10-9-20(25)23-21(24)26/h3,5-6,9-10,13,17H,4,7-8,11-12,14-16H2,1-2H3,(H,23,25,26)
InChIKeyCXMUFLOFCBGPHP-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.08
Rot. Bonds12

About 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione

1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218424) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
PubChem CID58218424
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
SMILESCC(C)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C22H30N2O6S/c1-22(2,18-5-3-6-19(13-18)30-14-17-7-8-17)15-31(27,28)12-4-11-29-16-24-10-9-20(25)23-21(24)26/h3,5-6,9-10,13,17H,4,7-8,11-12,14-16H2,1-2H3,(H,23,25,26)
InChIKeyCXMUFLOFCBGPHP-UHFFFAOYSA-N
XLogP2.08
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.08
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-[2-[3-(cyclopropylmethoxy)phenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218460
N-[3-[3-(cyclopropylmethoxy)phenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67022059
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-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218164
1-[3-[(2R)-2-[3-[(2S)-butan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218473
1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
CID 58218315
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]butyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 146353091
1-[3-[(2R)-2-[3-[(2S)-pentan-2-yl]oxyphenyl]propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218168
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 67022228
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 67022213

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione (CID 58218424) is 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is CC(C)(CS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
The InChIKey is CXMUFLOFCBGPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-22(2,18-5-3-6-19(13-18)30-14-17-7-8-17)15-31(27,28)12-4-11-29-16-24-10-9-20(25)23-21(24)26/h3,5-6,9-10,13,17H,4,7-8,11-12,14-16H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione?
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione has a molecular weight of 450.56 g/mol, XLogP of 2.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).