6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H18Cl3N5O — CID 135402953

IUPAC6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3C)[nH]c(=O)c12
InChIInChI=1S/C21H18Cl3N5O/c1-3-16-18-20(29(28-16)19-13(23)8-12(22)9-14(19)24)26-17(27-21(18)30)7-11-5-4-6-15(25)10(11)2/h4-6,8-9H,3,7,25H2,1-2H3,(H,26,27,30)
InChIKeyJNWVFIUTIMINMS-UHFFFAOYSA-N
MW462.77 g/mol
LogP5.11
Rot. Bonds4

About 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402953) has the molecular formula C21H18Cl3N5O and a molecular weight of 462.77 g/mol. Its IUPAC name is 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402953
Molecular FormulaC21H18Cl3N5O
Molecular Weight462.77 g/mol
Exact Mass461.06
IUPAC Name6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3C)[nH]c(=O)c12
InChIInChI=1S/C21H18Cl3N5O/c1-3-16-18-20(29(28-16)19-13(23)8-12(22)9-14(19)24)26-17(27-21(18)30)7-11-5-4-6-15(25)10(11)2/h4-6,8-9H,3,7,25H2,1-2H3,(H,26,27,30)
InChIKeyJNWVFIUTIMINMS-UHFFFAOYSA-N
XLogP5.11
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402953) is 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3C)[nH]c(=O)c12.
What is the InChIKey of 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JNWVFIUTIMINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O/c1-3-16-18-20(29(28-16)19-13(23)8-12(22)9-14(19)24)26-17(27-21(18)30)7-11-5-4-6-15(25)10(11)2/h4-6,8-9H,3,7,25H2,1-2H3,(H,26,27,30).
What are the key properties of 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 462.77 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-2-methylphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).