2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one

C11H12ClN5O2 — CID 175142908

IUPAC2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one
SMILESCn1c(=O)n(CC2(C)CNC2=O)c2nc(Cl)ncc21
InChIInChI=1S/C11H12ClN5O2/c1-11(4-14-8(11)18)5-17-7-6(16(2)10(17)19)3-13-9(12)15-7/h3H,4-5H2,1-2H3,(H,14,18)
InChIKeyXBVAZFRJQBDBSE-UHFFFAOYSA-N
MW281.70 g/mol
LogP-0.08
Rot. Bonds2

About 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one

2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one (PubChem CID 175142908) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one
PubChem CID175142908
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one
SMILESCn1c(=O)n(CC2(C)CNC2=O)c2nc(Cl)ncc21
InChIInChI=1S/C11H12ClN5O2/c1-11(4-14-8(11)18)5-17-7-6(16(2)10(17)19)3-13-9(12)15-7/h3H,4-5H2,1-2H3,(H,14,18)
InChIKeyXBVAZFRJQBDBSE-UHFFFAOYSA-N
XLogP-0.08
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one
CID 146275494
2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one
CID 172635974
2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one
CID 88581581
2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one
CID 162717769
2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
2-chloro-7-methyl-9H-purin-8-one
CID 88548661
5-[[6-[(2,5-dichloropyrimidin-4-yl)amino]-3-methyl-2-oxobenzimidazol-1-yl]methyl]-5-(2-hydroxypropan-2-yl)-3-methyl-1,3-oxazolidin-2-one
CID 153011449
2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
CID 162680307
2-chloro-6a-methyl-5,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 123520942
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one (CID 175142908) is 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one is Cn1c(=O)n(CC2(C)CNC2=O)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one?
The InChIKey is XBVAZFRJQBDBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-11(4-14-8(11)18)5-17-7-6(16(2)10(17)19)3-13-9(12)15-7/h3H,4-5H2,1-2H3,(H,14,18).
What are the key properties of 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one?
2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one has a molecular weight of 281.70 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one is sourced from PubChem (CID 175142908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).