8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione

C10H11ClN4O2 — CID 166290964

IUPAC8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C10H11ClN4O2/c1-14-7-6(12-9(11)13-7)8(16)15(10(14)17)4-5-2-3-5/h5H,2-4H2,1H3,(H,12,13)
InChIKeyDCHCOVMXKGJFAV-UHFFFAOYSA-N
MW254.68 g/mol
LogP0.49
Rot. Bonds2

About 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione

8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 166290964) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione
PubChem CID166290964
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Name8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C10H11ClN4O2/c1-14-7-6(12-9(11)13-7)8(16)15(10(14)17)4-5-2-3-5/h5H,2-4H2,1H3,(H,12,13)
InChIKeyDCHCOVMXKGJFAV-UHFFFAOYSA-N
XLogP0.49
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione (CID 166290964) is 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is DCHCOVMXKGJFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-14-7-6(12-9(11)13-7)8(16)15(10(14)17)4-5-2-3-5/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione?
8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 254.68 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(cyclopropylmethyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 166290964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).