1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane

C19H34IN5O2 — CID 3040789

IUPAC1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane
SMILESCC(C)CCCC(C)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C.CI
InChIInChI=1S/C18H31N5O2.CH3I/c1-13(2)8-7-9-14(3)20(4)10-11-23-12-19-16-15(23)17(24)22(6)18(25)21(16)5;1-2/h12-14H,7-11H2,1-6H3;1H3
InChIKeyNUSQMBKIWZJCAF-UHFFFAOYSA-N
MW491.42 g/mol
LogP2.63
Rot. Bonds8

About 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane

1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane (PubChem CID 3040789) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane
PubChem CID3040789
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC Name1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane
SMILESCC(C)CCCC(C)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C.CI
InChIInChI=1S/C18H31N5O2.CH3I/c1-13(2)8-7-9-14(3)20(4)10-11-23-12-19-16-15(23)17(24)22(6)18(25)21(16)5;1-2/h12-14H,7-11H2,1-6H3;1H3
InChIKeyNUSQMBKIWZJCAF-UHFFFAOYSA-N
XLogP2.63
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane 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

7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-N-ethyl-3-hydroxybutanamide
CID 110176026
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione
CID 110174469
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane?
The IUPAC name of 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane (CID 3040789) is 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane.
What is the SMILES notation for 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane?
The canonical SMILES for 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane is CC(C)CCCC(C)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C.CI.
What is the InChIKey of 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane?
The InChIKey is NUSQMBKIWZJCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.CH3I/c1-13(2)8-7-9-14(3)20(4)10-11-23-12-19-16-15(23)17(24)22(6)18(25)21(16)5;1-2/h12-14H,7-11H2,1-6H3;1H3.
What are the key properties of 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane?
1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane has a molecular weight of 491.42 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane is sourced from PubChem (CID 3040789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).