5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one

C18H27N5O3S — CID 126941143

IUPAC5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1ncn(CC2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)c(=O)c1C
InChIInChI=1S/C18H27N5O3S/c1-13(2)21-10-17(20-12-21)27(25,26)23-7-5-16(6-8-23)9-22-11-19-15(4)14(3)18(22)24/h10-13,16H,5-9H2,1-4H3
InChIKeyMXIVPQMVCWLWAA-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.74
Rot. Bonds5

About 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one

5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126941143) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126941143
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1ncn(CC2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)c(=O)c1C
InChIInChI=1S/C18H27N5O3S/c1-13(2)21-10-17(20-12-21)27(25,26)23-7-5-16(6-8-23)9-22-11-19-15(4)14(3)18(22)24/h10-13,16H,5-9H2,1-4H3
InChIKeyMXIVPQMVCWLWAA-UHFFFAOYSA-N
XLogP1.74
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one (CID 126941143) is 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one is Cc1ncn(CC2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is MXIVPQMVCWLWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-13(2)21-10-17(20-12-21)27(25,26)23-7-5-16(6-8-23)9-22-11-19-15(4)14(3)18(22)24/h10-13,16H,5-9H2,1-4H3.
What are the key properties of 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one?
5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 393.51 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126941143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).