2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine

C12H17ClN4O — CID 143466436

IUPAC2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine
SMILESCc1nc(Cl)nc2c1NCN2C1CCCCCO1
InChIInChI=1S/C12H17ClN4O/c1-8-10-11(16-12(13)15-8)17(7-14-10)9-5-3-2-4-6-18-9/h9,14H,2-7H2,1H3
InChIKeyKWZAQISWFHHPJQ-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.54
Rot. Bonds1

About 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine

2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine (PubChem CID 143466436) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine.

Molecular Properties

Compound Name2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine
PubChem CID143466436
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine
SMILESCc1nc(Cl)nc2c1NCN2C1CCCCCO1
InChIInChI=1S/C12H17ClN4O/c1-8-10-11(16-12(13)15-8)17(7-14-10)9-5-3-2-4-6-18-9/h9,14H,2-7H2,1H3
InChIKeyKWZAQISWFHHPJQ-UHFFFAOYSA-N
XLogP2.54
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-9-[(2R)-oxan-2-yl]-7,8-dihydropurine
CID 124639362
2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one
CID 114044663
4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
CID 164762772
2-chloro-4,6-dimethyl-5-piperidin-2-ylpyrimidine
CID 115070130
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
N-tert-butyl-2-chloro-9-(oxan-2-yl)-8-propan-2-ylpurin-6-amine
CID 87835628
(3S)-4-[5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3-methylmorpholine
CID 168921681
8-benzyl-2-chloro-4-methyl-6,7-dihydro-5H-pteridine
CID 131842858
6-chloro-8-methyl-9-[(2R)-oxan-2-yl]purine
CID 129389721
3-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 118988228
5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine
CID 134455317
4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 79072587

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine?
The IUPAC name of 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine (CID 143466436) is 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine.
What is the SMILES notation for 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine?
The canonical SMILES for 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine is Cc1nc(Cl)nc2c1NCN2C1CCCCCO1.
What is the InChIKey of 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine?
The InChIKey is KWZAQISWFHHPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-8-10-11(16-12(13)15-8)17(7-14-10)9-5-3-2-4-6-18-9/h9,14H,2-7H2,1H3.
What are the key properties of 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine?
2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine has a molecular weight of 268.75 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-9-(oxepan-2-yl)-7,8-dihydropurine is sourced from PubChem (CID 143466436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).