6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine

C16H20N6O — CID 71689221

IUPAC6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine
SMILESCOc1cccc(C(C)Nc2nc(N)nc3c2nc(C)n3C)c1
InChIInChI=1S/C16H20N6O/c1-9(11-6-5-7-12(8-11)23-4)18-14-13-15(21-16(17)20-14)22(3)10(2)19-13/h5-9H,1-4H3,(H3,17,18,20,21)
InChIKeyLTSBBMNWDKFIIS-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.44
Rot. Bonds4

About 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine

6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine (PubChem CID 71689221) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine
PubChem CID71689221
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine
SMILESCOc1cccc(C(C)Nc2nc(N)nc3c2nc(C)n3C)c1
InChIInChI=1S/C16H20N6O/c1-9(11-6-5-7-12(8-11)23-4)18-14-13-15(21-16(17)20-14)22(3)10(2)19-13/h5-9H,1-4H3,(H3,17,18,20,21)
InChIKeyLTSBBMNWDKFIIS-UHFFFAOYSA-N
XLogP2.44
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dichloro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43108106
2,6-difluoro-N-[1-(3-methoxyphenyl)ethyl]-3-methylaniline
CID 82818464
2-fluoro-N-[1-(3-methoxyphenyl)ethyl]-5-methylaniline
CID 43122780
N-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-pyridin-4-ylpyrimidin-4-amine
CID 123808204
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 56891110
N-[1-(3-methoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547315
6-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 78076645
N-[1-(3-methoxyphenyl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682691
4-N-[1-(3-chlorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80801638
5-chloro-4-N-[1-(3-methoxyphenyl)ethyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71240937
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81376233
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 127037314

Frequently Asked Questions

What is the IUPAC name of 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine?
The IUPAC name of 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine (CID 71689221) is 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine?
The canonical SMILES for 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine is COc1cccc(C(C)Nc2nc(N)nc3c2nc(C)n3C)c1.
What is the InChIKey of 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine?
The InChIKey is LTSBBMNWDKFIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-9(11-6-5-7-12(8-11)23-4)18-14-13-15(21-16(17)20-14)22(3)10(2)19-13/h5-9H,1-4H3,(H3,17,18,20,21).
What are the key properties of 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine?
6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine has a molecular weight of 312.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine is sourced from PubChem (CID 71689221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).