6-chloro-3,7-dipropylpurin-2-one

C11H15ClN4O — CID 10587096

IUPAC6-chloro-3,7-dipropylpurin-2-one
SMILESCCCn1cnc2c1c(Cl)nc(=O)n2CCC
InChIInChI=1S/C11H15ClN4O/c1-3-5-15-7-13-10-8(15)9(12)14-11(17)16(10)6-4-2/h7H,3-6H2,1-2H3
InChIKeyLMJIGECGRJRUDY-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.07
Rot. Bonds4

About 6-chloro-3,7-dipropylpurin-2-one

6-chloro-3,7-dipropylpurin-2-one (PubChem CID 10587096) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-chloro-3,7-dipropylpurin-2-one.

Molecular Properties

Compound Name6-chloro-3,7-dipropylpurin-2-one
PubChem CID10587096
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name6-chloro-3,7-dipropylpurin-2-one
SMILESCCCn1cnc2c1c(Cl)nc(=O)n2CCC
InChIInChI=1S/C11H15ClN4O/c1-3-5-15-7-13-10-8(15)9(12)14-11(17)16(10)6-4-2/h7H,3-6H2,1-2H3
InChIKeyLMJIGECGRJRUDY-UHFFFAOYSA-N
XLogP2.07
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,7-dipropylpurin-2-one?
The IUPAC name of 6-chloro-3,7-dipropylpurin-2-one (CID 10587096) is 6-chloro-3,7-dipropylpurin-2-one.
What is the SMILES notation for 6-chloro-3,7-dipropylpurin-2-one?
The canonical SMILES for 6-chloro-3,7-dipropylpurin-2-one is CCCn1cnc2c1c(Cl)nc(=O)n2CCC.
What is the InChIKey of 6-chloro-3,7-dipropylpurin-2-one?
The InChIKey is LMJIGECGRJRUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-3-5-15-7-13-10-8(15)9(12)14-11(17)16(10)6-4-2/h7H,3-6H2,1-2H3.
What are the key properties of 6-chloro-3,7-dipropylpurin-2-one?
6-chloro-3,7-dipropylpurin-2-one has a molecular weight of 254.72 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,7-dipropylpurin-2-one is sourced from PubChem (CID 10587096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).