1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione

C11H10ClN7O2 — CID 66424391

IUPAC1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione
SMILESCn1ncc2c(N)nc(Cn3cc(Cl)c(=O)[nH]c3=O)nc21
InChIInChI=1S/C11H10ClN7O2/c1-18-9-5(2-14-18)8(13)15-7(16-9)4-19-3-6(12)10(20)17-11(19)21/h2-3H,4H2,1H3,(H2,13,15,16)(H,17,20,21)
InChIKeyIKWICWBTSKUGGK-UHFFFAOYSA-N
MW307.70 g/mol
LogP-0.50
Rot. Bonds2

About 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione

1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione (PubChem CID 66424391) has the molecular formula C11H10ClN7O2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione
PubChem CID66424391
Molecular FormulaC11H10ClN7O2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione
SMILESCn1ncc2c(N)nc(Cn3cc(Cl)c(=O)[nH]c3=O)nc21
InChIInChI=1S/C11H10ClN7O2/c1-18-9-5(2-14-18)8(13)15-7(16-9)4-19-3-6(12)10(20)17-11(19)21/h2-3H,4H2,1H3,(H2,13,15,16)(H,17,20,21)
InChIKeyIKWICWBTSKUGGK-UHFFFAOYSA-N
XLogP-0.50
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione (CID 66424391) is 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione is Cn1ncc2c(N)nc(Cn3cc(Cl)c(=O)[nH]c3=O)nc21.
What is the InChIKey of 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione?
The InChIKey is IKWICWBTSKUGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN7O2/c1-18-9-5(2-14-18)8(13)15-7(16-9)4-19-3-6(12)10(20)17-11(19)21/h2-3H,4H2,1H3,(H2,13,15,16)(H,17,20,21).
What are the key properties of 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione?
1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione has a molecular weight of 307.70 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 66424391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).