1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione

C11H9ClN6O3 — CID 63220110

IUPAC1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(Cc2nc(Cl)c3cnn(C)c3n2)C1=O
InChIInChI=1S/C11H9ClN6O3/c1-16-9(19)10(20)18(11(16)21)4-6-14-7(12)5-3-13-17(2)8(5)15-6/h3H,4H2,1-2H3
InChIKeyHELJOPGAFVOMMB-UHFFFAOYSA-N
MW308.69 g/mol
LogP-0.06
Rot. Bonds2

About 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione

1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione (PubChem CID 63220110) has the molecular formula C11H9ClN6O3 and a molecular weight of 308.69 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione
PubChem CID63220110
Molecular FormulaC11H9ClN6O3
Molecular Weight308.69 g/mol
Exact Mass308.04
IUPAC Name1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(Cc2nc(Cl)c3cnn(C)c3n2)C1=O
InChIInChI=1S/C11H9ClN6O3/c1-16-9(19)10(20)18(11(16)21)4-6-14-7(12)5-3-13-17(2)8(5)15-6/h3H,4H2,1-2H3
InChIKeyHELJOPGAFVOMMB-UHFFFAOYSA-N
XLogP-0.06
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione (CID 63220110) is 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione is CN1C(=O)C(=O)N(Cc2nc(Cl)c3cnn(C)c3n2)C1=O.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione?
The InChIKey is HELJOPGAFVOMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O3/c1-16-9(19)10(20)18(11(16)21)4-6-14-7(12)5-3-13-17(2)8(5)15-6/h3H,4H2,1-2H3.
What are the key properties of 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione?
1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione has a molecular weight of 308.69 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]-3-methylimidazolidine-2,4,5-trione is sourced from PubChem (CID 63220110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).