8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione

C11H13ClN4O2 — CID 153298083

IUPAC8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Cl)nc2c1c(=O)n(CC1CC1)c(=O)n2C
InChIInChI=1S/C11H13ClN4O2/c1-14-7-8(13-10(14)12)15(2)11(18)16(9(7)17)5-6-3-4-6/h6H,3-5H2,1-2H3
InChIKeyVRBCGMMITUCIBQ-UHFFFAOYSA-N
MW268.70 g/mol
LogP0.50
Rot. Bonds2

About 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione

8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 153298083) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
PubChem CID153298083
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Cl)nc2c1c(=O)n(CC1CC1)c(=O)n2C
InChIInChI=1S/C11H13ClN4O2/c1-14-7-8(13-10(14)12)15(2)11(18)16(9(7)17)5-6-3-4-6/h6H,3-5H2,1-2H3
InChIKeyVRBCGMMITUCIBQ-UHFFFAOYSA-N
XLogP0.50
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298197
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 3048476
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione
CID 166290964
8-amino-1,3-bis(cyclopropylmethyl)-7-methylpurine-2,6-dione
CID 10039809
3-(cyclopropylmethyl)-1-methylquinazoline-2,4-dione
CID 90714195
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
CID 121279396
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 10647347
3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione
CID 145301426
6-chloro-1-(cyclopropylmethyl)-3-methylpyrimidine-2,4-dione
CID 69197514
8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione
CID 135379902

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione (CID 153298083) is 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione is Cn1c(Cl)nc2c1c(=O)n(CC1CC1)c(=O)n2C.
What is the InChIKey of 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is VRBCGMMITUCIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-14-7-8(13-10(14)12)15(2)11(18)16(9(7)17)5-6-3-4-6/h6H,3-5H2,1-2H3.
What are the key properties of 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione?
8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 268.70 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 153298083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).