1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride

C16H21ClN6O2 — CID 3039349

IUPAC1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride
SMILESCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1cccnc1.Cl
InChIInChI=1S/C16H20N6O2.ClH/c1-19(10-12-5-4-6-17-9-12)7-8-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2;/h4-6,9,11H,7-8,10H2,1-3H3;1H
InChIKeyPKFJPYIUOBRNMP-UHFFFAOYSA-N
MW364.84 g/mol
LogP0.38
Rot. Bonds5

About 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride

1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride (PubChem CID 3039349) has the molecular formula C16H21ClN6O2 and a molecular weight of 364.84 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride
PubChem CID3039349
Molecular FormulaC16H21ClN6O2
Molecular Weight364.84 g/mol
Exact Mass364.14
IUPAC Name1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride
SMILESCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1cccnc1.Cl
InChIInChI=1S/C16H20N6O2.ClH/c1-19(10-12-5-4-6-17-9-12)7-8-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2;/h4-6,9,11H,7-8,10H2,1-3H3;1H
InChIKeyPKFJPYIUOBRNMP-UHFFFAOYSA-N
XLogP0.38
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride (CID 3039349) is 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride is CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1cccnc1.Cl.
What is the InChIKey of 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride?
The InChIKey is PKFJPYIUOBRNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.ClH/c1-19(10-12-5-4-6-17-9-12)7-8-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2;/h4-6,9,11H,7-8,10H2,1-3H3;1H.
What are the key properties of 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride?
1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride has a molecular weight of 364.84 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 3039349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).