4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride

C15H19ClN6O3 — CID 14257884

IUPAC4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
SMILESC/N=C(\N)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.Cl.O
InChIInChI=1S/C15H16N6O2.ClH.H2O/c1-17-11(16)8-4-6-9(7-5-8)12-18-10-13(19-12)20(2)15(23)21(3)14(10)22;;/h4-7H,1-3H3,(H2,16,17)(H,18,19);1H;1H2
InChIKeyIRACZOUSVHMSDD-UHFFFAOYSA-N
MW366.81 g/mol
LogP-0.44
Rot. Bonds2

About 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride

4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride (PubChem CID 14257884) has the molecular formula C15H19ClN6O3 and a molecular weight of 366.81 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
PubChem CID14257884
Molecular FormulaC15H19ClN6O3
Molecular Weight366.81 g/mol
Exact Mass366.12
IUPAC Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
SMILESC/N=C(\N)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.Cl.O
InChIInChI=1S/C15H16N6O2.ClH.H2O/c1-17-11(16)8-4-6-9(7-5-8)12-18-10-13(19-12)20(2)15(23)21(3)14(10)22;;/h4-7H,1-3H3,(H2,16,17)(H,18,19);1H;1H2
InChIKeyIRACZOUSVHMSDD-UHFFFAOYSA-N
XLogP-0.44
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride (CID 14257884) is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride is C/N=C(\N)c1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.Cl.O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride?
The InChIKey is IRACZOUSVHMSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2.ClH.H2O/c1-17-11(16)8-4-6-9(7-5-8)12-18-10-13(19-12)20(2)15(23)21(3)14(10)22;;/h4-7H,1-3H3,(H2,16,17)(H,18,19);1H;1H2.
What are the key properties of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride?
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride has a molecular weight of 366.81 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride is sourced from PubChem (CID 14257884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).