[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium

C19H25N6O4+ — CID 6342638

IUPAC[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC/[NH+]=C(\N)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C19H24N6O4/c1-23-17-16(18(26)24(2)19(23)27)25(11-22-17)10-15(20)21-8-7-12-5-6-13(28-3)14(9-12)29-4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,20,21)/p+1
InChIKeyHZMQPTOYOOWVQW-UHFFFAOYSA-O
MW401.45 g/mol
LogP-1.87
Rot. Bonds7

About [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium

[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium (PubChem CID 6342638) has the molecular formula C19H25N6O4+ and a molecular weight of 401.45 g/mol. Its IUPAC name is [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
PubChem CID6342638
Molecular FormulaC19H25N6O4+
Molecular Weight401.45 g/mol
Exact Mass401.19
IUPAC Name[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC/[NH+]=C(\N)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C19H24N6O4/c1-23-17-16(18(26)24(2)19(23)27)25(11-22-17)10-15(20)21-8-7-12-5-6-13(28-3)14(9-12)29-4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,20,21)/p+1
InChIKeyHZMQPTOYOOWVQW-UHFFFAOYSA-O
XLogP-1.87
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3040797
1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride
CID 110175749
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1387162
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
CID 3057490
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
CID 4010068
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23938228
(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3887278
5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16802545
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51040379

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The IUPAC name of [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium (CID 6342638) is [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium.
What is the SMILES notation for [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The canonical SMILES for [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium is COc1ccc(CC/[NH+]=C(\N)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The InChIKey is HZMQPTOYOOWVQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N6O4/c1-23-17-16(18(26)24(2)19(23)27)25(11-22-17)10-15(20)21-8-7-12-5-6-13(28-3)14(9-12)29-4/h5-6,9,11H,7-8,10H2,1-4H3,(H2,20,21)/p+1.
What are the key properties of [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium has a molecular weight of 401.45 g/mol, XLogP of -1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium is sourced from PubChem (CID 6342638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).