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

C13H10ClIN4O — CID 63221164

IUPAC4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(COc3ccc(I)cc3)nc21
InChIInChI=1S/C13H10ClIN4O/c1-19-13-10(6-16-19)12(14)17-11(18-13)7-20-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3
InChIKeyVRQVRMPQJIHXIE-UHFFFAOYSA-N
MW400.61 g/mol
LogP3.20
Rot. Bonds3

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

4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 63221164) has the molecular formula C13H10ClIN4O and a molecular weight of 400.61 g/mol. Its IUPAC name is 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID63221164
Molecular FormulaC13H10ClIN4O
Molecular Weight400.61 g/mol
Exact Mass399.96
IUPAC Name4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(Cl)nc(COc3ccc(I)cc3)nc21
InChIInChI=1S/C13H10ClIN4O/c1-19-13-10(6-16-19)12(14)17-11(18-13)7-20-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3
InChIKeyVRQVRMPQJIHXIE-UHFFFAOYSA-N
XLogP3.20
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-[(3,4-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221169
4-chloro-6-[(2,6-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221035
4-chloro-6-[(3-chlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221073
4-chloro-1-methyl-6-(prop-2-enoxymethyl)pyrazolo[5,4-d]pyrimidine
CID 63221030
6-[(2-bromo-4-fluorophenoxy)methyl]-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221021
1-methyl-6-(phenoxymethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63221328
4-chloro-1-methyl-6-(pentoxymethyl)pyrazolo[5,4-d]pyrimidine
CID 63220809
4-chloro-6-[(3-chlorophenyl)methoxymethyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 65124658
4-chloro-1-methyl-6-[(4-methylcyclohexyl)oxymethyl]pyrazolo[5,4-d]pyrimidine
CID 63220849
6-(benzylsulfanylmethyl)-4-chloro-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221171
4-chloro-1-methyl-6-(pyrimidin-4-ylsulfanylmethyl)pyrazolo[5,4-d]pyrimidine
CID 63698322
4-chloro-6-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221358

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 63221164) is 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(Cl)nc(COc3ccc(I)cc3)nc21.
What is the InChIKey of 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is VRQVRMPQJIHXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN4O/c1-19-13-10(6-16-19)12(14)17-11(18-13)7-20-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3.
What are the key properties of 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 400.61 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 63221164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).