3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide

C22H29N7O4S — CID 118543023

IUPAC3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(CO)CN(CC3CCN(S(=O)(=O)c4cncnc4)CC3)C2=O)c1
InChIInChI=1S/C22H29N7O4S/c23-21(24)18-2-1-3-19(8-18)29-13-17(14-30)12-27(22(29)31)11-16-4-6-28(7-5-16)34(32,33)20-9-25-15-26-10-20/h1-3,8-10,15-17,30H,4-7,11-14H2,(H3,23,24)
InChIKeyJOBROOVEJIKZJU-UHFFFAOYSA-N
MW487.59 g/mol
LogP0.71
Rot. Bonds7

About 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide

3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118543023) has the molecular formula C22H29N7O4S and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID118543023
Molecular FormulaC22H29N7O4S
Molecular Weight487.59 g/mol
Exact Mass487.20
IUPAC Name3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(CO)CN(CC3CCN(S(=O)(=O)c4cncnc4)CC3)C2=O)c1
InChIInChI=1S/C22H29N7O4S/c23-21(24)18-2-1-3-19(8-18)29-13-17(14-30)12-27(22(29)31)11-16-4-6-28(7-5-16)34(32,33)20-9-25-15-26-10-20/h1-3,8-10,15-17,30H,4-7,11-14H2,(H3,23,24)
InChIKeyJOBROOVEJIKZJU-UHFFFAOYSA-N
XLogP0.71
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(hydroxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542942
3-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542830
3-[5-methyl-3-[[1-(1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542945
3-[2-oxo-5-(phenylmethoxymethyl)-3-[(1-pyridin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542946
3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542854
3-[5-(hydroxymethyl)-2-oxo-3-[[1-(1,2-thiazol-4-ylmethyl)piperidin-4-yl]methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542908
3-[5-(methoxymethyl)-3-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542927
3-[5-(methoxymethyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542839
3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548761
3-[3-[[1-[(4-aminophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118543002
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118548759
3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
CID 118542818

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118543023) is 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(CO)CN(CC3CCN(S(=O)(=O)c4cncnc4)CC3)C2=O)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is JOBROOVEJIKZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4S/c23-21(24)18-2-1-3-19(8-18)29-13-17(14-30)12-27(22(29)31)11-16-4-6-28(7-5-16)34(32,33)20-9-25-15-26-10-20/h1-3,8-10,15-17,30H,4-7,11-14H2,(H3,23,24).
What are the key properties of 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 487.59 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-2-oxo-3-[(1-pyrimidin-5-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118543023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).