2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C19H23N3O4S2 — CID 135415559

IUPAC2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C19H23N3O4S2/c1-2-5-15-12-18(24)21-19(20-15)27-13-17(23)14-6-8-16(9-7-14)28(25,26)22-10-3-4-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,21,24)
InChIKeyCRBKILLLKGBRAC-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.48
Rot. Bonds8

About 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135415559) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135415559
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C19H23N3O4S2/c1-2-5-15-12-18(24)21-19(20-15)27-13-17(23)14-6-8-16(9-7-14)28(25,26)22-10-3-4-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,21,24)
InChIKeyCRBKILLLKGBRAC-UHFFFAOYSA-N
XLogP2.48
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135415559) is 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1.
What is the InChIKey of 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is CRBKILLLKGBRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-2-5-15-12-18(24)21-19(20-15)27-13-17(23)14-6-8-16(9-7-14)28(25,26)22-10-3-4-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,21,24).
What are the key properties of 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 421.54 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135415559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).