4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one

C18H26N6O2 — CID 138377922

IUPAC4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CC3CN(Cc4nccn4C)CC3(CO)C2)cc(=O)[nH]1
InChIInChI=1S/C18H26N6O2/c1-13-20-15(5-17(26)21-13)8-23-6-14-7-24(11-18(14,10-23)12-25)9-16-19-3-4-22(16)2/h3-5,14,25H,6-12H2,1-2H3,(H,20,21,26)
InChIKeyRZACJOAFUWGIIU-UHFFFAOYSA-N
MW358.45 g/mol
LogP-0.26
Rot. Bonds5

About 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one

4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 138377922) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID138377922
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CC3CN(Cc4nccn4C)CC3(CO)C2)cc(=O)[nH]1
InChIInChI=1S/C18H26N6O2/c1-13-20-15(5-17(26)21-13)8-23-6-14-7-24(11-18(14,10-23)12-25)9-16-19-3-4-22(16)2/h3-5,14,25H,6-12H2,1-2H3,(H,20,21,26)
InChIKeyRZACJOAFUWGIIU-UHFFFAOYSA-N
XLogP-0.26
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one
CID 162630076
2-methyl-4-[(3R)-4-[(1-methylimidazol-2-yl)methyl]morpholin-3-yl]-1H-pyrimidin-6-one
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3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 138386330
2-[(1-methylimidazol-2-yl)methyl]-2,6-diazaspiro[3.3]heptane
CID 171533329
(5R,9R)-7-[(1-methylimidazol-2-yl)methyl]-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
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1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
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2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide
CID 138378616
2-methyl-4-[(2R)-4-[(1-propylimidazol-2-yl)methyl]morpholin-2-yl]-1H-pyrimidin-6-one
CID 137169722
2-[(1-methylimidazol-2-yl)methyl]-3a-(2-phenylethyl)-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 138387383
5-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyrazin-2-one
CID 138382440
(3aS,8aS)-2-(furan-3-ylmethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124820530

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one (CID 138377922) is 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(CN2CC3CN(Cc4nccn4C)CC3(CO)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is RZACJOAFUWGIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-13-20-15(5-17(26)21-13)8-23-6-14-7-24(11-18(14,10-23)12-25)9-16-19-3-4-22(16)2/h3-5,14,25H,6-12H2,1-2H3,(H,20,21,26).
What are the key properties of 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 358.45 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3a-(hydroxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 138377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).