4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine

C13H9Cl3N4O — CID 63221035

IUPAC4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(COc3c(Cl)cccc3Cl)nc21
InChIInChI=1S/C13H9Cl3N4O/c1-20-13-7(5-17-20)12(16)18-10(19-13)6-21-11-8(14)3-2-4-9(11)15/h2-5H,6H2,1H3
InChIKeyFMIQACWEAQIVBH-UHFFFAOYSA-N
MW343.60 g/mol
LogP3.90
Rot. Bonds3

About 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine

4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 63221035) has the molecular formula C13H9Cl3N4O and a molecular weight of 343.60 g/mol. Its IUPAC name is 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID63221035
Molecular FormulaC13H9Cl3N4O
Molecular Weight343.60 g/mol
Exact Mass341.98
IUPAC Name4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(COc3c(Cl)cccc3Cl)nc21
InChIInChI=1S/C13H9Cl3N4O/c1-20-13-7(5-17-20)12(16)18-10(19-13)6-21-11-8(14)3-2-4-9(11)15/h2-5H,6H2,1H3
InChIKeyFMIQACWEAQIVBH-UHFFFAOYSA-N
XLogP3.90
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 63221035) is 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(Cl)nc(COc3c(Cl)cccc3Cl)nc21.
What is the InChIKey of 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is FMIQACWEAQIVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4O/c1-20-13-7(5-17-20)12(16)18-10(19-13)6-21-11-8(14)3-2-4-9(11)15/h2-5H,6H2,1H3.
What are the key properties of 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 343.60 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 63221035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).