2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide

C17H21N7O3 — CID 78345761

IUPAC2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide
SMILESCc1ccc(N2CCN3C2=NC2C3C(=O)N(CC(=O)NN)C(=O)N2C)cc1
InChIInChI=1S/C17H21N7O3/c1-10-3-5-11(6-4-10)22-7-8-23-13-14(19-16(22)23)21(2)17(27)24(15(13)26)9-12(25)20-18/h3-6,13-14H,7-9,18H2,1-2H3,(H,20,25)
InChIKeyRLDCQLCPBUAITP-UHFFFAOYSA-N
MW371.40 g/mol
LogP-0.93
Rot. Bonds3

About 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide

2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide (PubChem CID 78345761) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide.

Molecular Properties

Compound Name2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide
PubChem CID78345761
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide
SMILESCc1ccc(N2CCN3C2=NC2C3C(=O)N(CC(=O)NN)C(=O)N2C)cc1
InChIInChI=1S/C17H21N7O3/c1-10-3-5-11(6-4-10)22-7-8-23-13-14(19-16(22)23)21(2)17(27)24(15(13)26)9-12(25)20-18/h3-6,13-14H,7-9,18H2,1-2H3,(H,20,25)
InChIKeyRLDCQLCPBUAITP-UHFFFAOYSA-N
XLogP-0.93
TPSA114.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide with MolForge

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

Launch Full Analysis

Related Compounds

2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 78413797
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-6-(4-methylphenyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78315531
6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78371286
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78331358
ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate
CID 73276820
ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate
CID 78369501
2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73281507
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
6-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78317844
6-(4-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78203278
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369445

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide?
The IUPAC name of 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide (CID 78345761) is 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide.
What is the SMILES notation for 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide?
The canonical SMILES for 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide is Cc1ccc(N2CCN3C2=NC2C3C(=O)N(CC(=O)NN)C(=O)N2C)cc1.
What is the InChIKey of 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide?
The InChIKey is RLDCQLCPBUAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-10-3-5-11(6-4-10)22-7-8-23-13-14(19-16(22)23)21(2)17(27)24(15(13)26)9-12(25)20-18/h3-6,13-14H,7-9,18H2,1-2H3,(H,20,25).
What are the key properties of 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide?
2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide has a molecular weight of 371.40 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide is sourced from PubChem (CID 78345761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).