1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione

C20H26N2O5S2 — CID 58218315

IUPAC1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)CCc2cccc(SCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C20H26N2O5S2/c23-19-7-9-22(20(24)21-19)15-27-10-2-11-29(25,26)12-8-16-3-1-4-18(13-16)28-14-17-5-6-17/h1,3-4,7,9,13,17H,2,5-6,8,10-12,14-15H2,(H,21,23,24)
InChIKeyPRSRWVLQNWFHQO-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.06
Rot. Bonds12

About 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione

1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione (PubChem CID 58218315) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
PubChem CID58218315
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(COCCCS(=O)(=O)CCc2cccc(SCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C20H26N2O5S2/c23-19-7-9-22(20(24)21-19)15-27-10-2-11-29(25,26)12-8-16-3-1-4-18(13-16)28-14-17-5-6-17/h1,3-4,7,9,13,17H,2,5-6,8,10-12,14-15H2,(H,21,23,24)
InChIKeyPRSRWVLQNWFHQO-UHFFFAOYSA-N
XLogP2.06
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione (CID 58218315) is 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione is O=c1ccn(COCCCS(=O)(=O)CCc2cccc(SCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
The InChIKey is PRSRWVLQNWFHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c23-19-7-9-22(20(24)21-19)15-27-10-2-11-29(25,26)12-8-16-3-1-4-18(13-16)28-14-17-5-6-17/h1,3-4,7,9,13,17H,2,5-6,8,10-12,14-15H2,(H,21,23,24).
What are the key properties of 1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione?
1-[3-[2-[3-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione has a molecular weight of 438.57 g/mol, XLogP of 2.06, 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-(cyclopropylmethylsulfanyl)phenyl]ethylsulfonyl]propoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).