3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C19H32N4O4S — CID 126942403

IUPAC3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3(O)CCN(S(C)(=O)=O)C3)CC2)cn1
InChIInChI=1S/C19H32N4O4S/c1-15(2)17-10-18(24)22(14-20-17)11-16-4-7-21(8-5-16)12-19(25)6-9-23(13-19)28(3,26)27/h10,14-16,25H,4-9,11-13H2,1-3H3
InChIKeyJDQFRHVAYYJLMJ-UHFFFAOYSA-N
MW412.56 g/mol
LogP0.48
Rot. Bonds6

About 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942403) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942403
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(CC3(O)CCN(S(C)(=O)=O)C3)CC2)cn1
InChIInChI=1S/C19H32N4O4S/c1-15(2)17-10-18(24)22(14-20-17)11-16-4-7-21(8-5-16)12-19(25)6-9-23(13-19)28(3,26)27/h10,14-16,25H,4-9,11-13H2,1-3H3
InChIKeyJDQFRHVAYYJLMJ-UHFFFAOYSA-N
XLogP0.48
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942403) is 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(CC3(O)CCN(S(C)(=O)=O)C3)CC2)cn1.
What is the InChIKey of 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is JDQFRHVAYYJLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-15(2)17-10-18(24)22(14-20-17)11-16-4-7-21(8-5-16)12-19(25)6-9-23(13-19)28(3,26)27/h10,14-16,25H,4-9,11-13H2,1-3H3.
What are the key properties of 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 412.56 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).