2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one

C14H19ClN4O3 — CID 162717769

IUPAC2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one
SMILESCOCCC1(n2c(=O)n(C)c3cnc(Cl)nc32)CCOCC1
InChIInChI=1S/C14H19ClN4O3/c1-18-10-9-16-12(15)17-11(10)19(13(18)20)14(3-6-21-2)4-7-22-8-5-14/h9H,3-8H2,1-2H3
InChIKeyIJINOQDYSHHWES-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.33
Rot. Bonds4

About 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one

2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one (PubChem CID 162717769) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one.

Molecular Properties

Compound Name2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one
PubChem CID162717769
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one
SMILESCOCCC1(n2c(=O)n(C)c3cnc(Cl)nc32)CCOCC1
InChIInChI=1S/C14H19ClN4O3/c1-18-10-9-16-12(15)17-11(10)19(13(18)20)14(3-6-21-2)4-7-22-8-5-14/h9H,3-8H2,1-2H3
InChIKeyIJINOQDYSHHWES-UHFFFAOYSA-N
XLogP1.33
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-chloro-2-(2-methoxyethyl)-5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-one
CID 103742961
2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one
CID 175142908
2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one
CID 88581581
2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
2-chloro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]
CID 118246408
2-chloro-7-methoxy-5-methylpyrido[3,2-d]pyrimidin-6-one
CID 87614731
2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
CID 162680307
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(4-methyloxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118502921
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carboxamide
CID 162680352
2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one
CID 172635974

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one?
The IUPAC name of 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one (CID 162717769) is 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one.
What is the SMILES notation for 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one?
The canonical SMILES for 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one is COCCC1(n2c(=O)n(C)c3cnc(Cl)nc32)CCOCC1.
What is the InChIKey of 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one?
The InChIKey is IJINOQDYSHHWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-18-10-9-16-12(15)17-11(10)19(13(18)20)14(3-6-21-2)4-7-22-8-5-14/h9H,3-8H2,1-2H3.
What are the key properties of 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one?
2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one has a molecular weight of 326.78 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one is sourced from PubChem (CID 162717769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).