5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one

C17H25N5O3S — CID 126940680

IUPAC5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)c1=O
InChIInChI=1S/C17H25N5O3S/c1-13(2)20-10-16(19-12-20)26(24,25)22-6-4-15(5-7-22)9-21-11-18-8-14(3)17(21)23/h8,10-13,15H,4-7,9H2,1-3H3
InChIKeyZQKZPHDDMANXTG-UHFFFAOYSA-N
MW379.49 g/mol
LogP1.43
Rot. Bonds5

About 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one

5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126940680) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126940680
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)c1=O
InChIInChI=1S/C17H25N5O3S/c1-13(2)20-10-16(19-12-20)26(24,25)22-6-4-15(5-7-22)9-21-11-18-8-14(3)17(21)23/h8,10-13,15H,4-7,9H2,1-3H3
InChIKeyZQKZPHDDMANXTG-UHFFFAOYSA-N
XLogP1.43
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one (CID 126940680) is 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one is Cc1cncn(CC2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)c1=O.
What is the InChIKey of 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is ZQKZPHDDMANXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-13(2)20-10-16(19-12-20)26(24,25)22-6-4-15(5-7-22)9-21-11-18-8-14(3)17(21)23/h8,10-13,15H,4-7,9H2,1-3H3.
What are the key properties of 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one?
5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 379.49 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126940680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).