3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione

C13H18N8O2 — CID 134699914

IUPAC3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione
SMILESCCCn1cnnc1CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C13H18N8O2/c1-4-5-21-7-15-18-8(21)6-14-12-16-10-9(19(12)2)11(22)17-13(23)20(10)3/h7H,4-6H2,1-3H3,(H,14,16)(H,17,22,23)
InChIKeyYEQXCOUKIOUXOH-UHFFFAOYSA-N
MW318.34 g/mol
LogP-0.43
Rot. Bonds5

About 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione

3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione (PubChem CID 134699914) has the molecular formula C13H18N8O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione
PubChem CID134699914
Molecular FormulaC13H18N8O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione
SMILESCCCn1cnnc1CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C13H18N8O2/c1-4-5-21-7-15-18-8(21)6-14-12-16-10-9(19(12)2)11(22)17-13(23)20(10)3/h7H,4-6H2,1-3H3,(H,14,16)(H,17,22,23)
InChIKeyYEQXCOUKIOUXOH-UHFFFAOYSA-N
XLogP-0.43
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione 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

8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-(2-aminoethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 82464133
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3696919
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
CID 3389218
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione (CID 134699914) is 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione is CCCn1cnnc1CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione?
The InChIKey is YEQXCOUKIOUXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O2/c1-4-5-21-7-15-18-8(21)6-14-12-16-10-9(19(12)2)11(22)17-13(23)20(10)3/h7H,4-6H2,1-3H3,(H,14,16)(H,17,22,23).
What are the key properties of 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione?
3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione has a molecular weight of 318.34 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[(4-propyl-1,2,4-triazol-3-yl)methylamino]purine-2,6-dione is sourced from PubChem (CID 134699914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).