4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one

C12H19N3OS — CID 136779734

IUPAC4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(N2CCCC2)n1
InChIInChI=1S/C12H19N3OS/c1-9(2)17-8-10-7-11(16)14-12(13-10)15-5-3-4-6-15/h7,9H,3-6,8H2,1-2H3,(H,13,14,16)
InChIKeyWIUMANUGBNZERW-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.01
Rot. Bonds4

About 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one

4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one (PubChem CID 136779734) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
PubChem CID136779734
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(N2CCCC2)n1
InChIInChI=1S/C12H19N3OS/c1-9(2)17-8-10-7-11(16)14-12(13-10)15-5-3-4-6-15/h7,9H,3-6,8H2,1-2H3,(H,13,14,16)
InChIKeyWIUMANUGBNZERW-UHFFFAOYSA-N
XLogP2.01
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one (CID 136779734) is 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one is CC(C)SCc1cc(=O)[nH]c(N2CCCC2)n1.
What is the InChIKey of 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is WIUMANUGBNZERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9(2)17-8-10-7-11(16)14-12(13-10)15-5-3-4-6-15/h7,9H,3-6,8H2,1-2H3,(H,13,14,16).
What are the key properties of 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one?
4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 253.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfanylmethyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136779734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).