2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one

C14H16N6O2 — CID 123304227

IUPAC2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCn1c(=O)n(C2CCOCC2)c2nc(-n3ccnc3)ncc21
InChIInChI=1S/C14H16N6O2/c1-18-11-8-16-13(19-5-4-15-9-19)17-12(11)20(14(18)21)10-2-6-22-7-3-10/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyWXGPYNHBTOGZFL-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.67
Rot. Bonds2

About 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one

2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one (PubChem CID 123304227) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one
PubChem CID123304227
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCn1c(=O)n(C2CCOCC2)c2nc(-n3ccnc3)ncc21
InChIInChI=1S/C14H16N6O2/c1-18-11-8-16-13(19-5-4-15-9-19)17-12(11)20(14(18)21)10-2-6-22-7-3-10/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyWXGPYNHBTOGZFL-UHFFFAOYSA-N
XLogP0.67
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-9-(oxan-4-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123670
2-[(2-methoxy-3-pyridinyl)-methylamino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 71061998
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one (CID 123304227) is 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one is Cn1c(=O)n(C2CCOCC2)c2nc(-n3ccnc3)ncc21.
What is the InChIKey of 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one?
The InChIKey is WXGPYNHBTOGZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-18-11-8-16-13(19-5-4-15-9-19)17-12(11)20(14(18)21)10-2-6-22-7-3-10/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one?
2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one has a molecular weight of 300.32 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-7-methyl-9-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 123304227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).