3-(ethylaminomethyl)-7-methylpurine-2,6-dione

C9H13N5O2 — CID 172774633

IUPAC3-(ethylaminomethyl)-7-methylpurine-2,6-dione
SMILESCCNCn1c(=O)[nH]c(=O)c2c1ncn2C
InChIInChI=1S/C9H13N5O2/c1-3-10-4-14-7-6(13(2)5-11-7)8(15)12-9(14)16/h5,10H,3-4H2,1-2H3,(H,12,15,16)
InChIKeyNKMXETJMJQQBSP-UHFFFAOYSA-N
MW223.24 g/mol
LogP-1.01
Rot. Bonds3

About 3-(ethylaminomethyl)-7-methylpurine-2,6-dione

3-(ethylaminomethyl)-7-methylpurine-2,6-dione (PubChem CID 172774633) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-(ethylaminomethyl)-7-methylpurine-2,6-dione
PubChem CID172774633
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name3-(ethylaminomethyl)-7-methylpurine-2,6-dione
SMILESCCNCn1c(=O)[nH]c(=O)c2c1ncn2C
InChIInChI=1S/C9H13N5O2/c1-3-10-4-14-7-6(13(2)5-11-7)8(15)12-9(14)16/h5,10H,3-4H2,1-2H3,(H,12,15,16)
InChIKeyNKMXETJMJQQBSP-UHFFFAOYSA-N
XLogP-1.01
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 70394706
CID 70394706
3-(chloromethyl)-7-methylpurine-2,6-dione
CID 150670928
3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
CID 163944099
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione
CID 159580194
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
7-[1-(dimethylamino)ethyl]-3-propylpurine-2,6-dione
CID 66709883
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one
CID 161006299
3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione
CID 82465638
sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate
CID 23718448

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-7-methylpurine-2,6-dione?
The IUPAC name of 3-(ethylaminomethyl)-7-methylpurine-2,6-dione (CID 172774633) is 3-(ethylaminomethyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-(ethylaminomethyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 3-(ethylaminomethyl)-7-methylpurine-2,6-dione is CCNCn1c(=O)[nH]c(=O)c2c1ncn2C.
What is the InChIKey of 3-(ethylaminomethyl)-7-methylpurine-2,6-dione?
The InChIKey is NKMXETJMJQQBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-3-10-4-14-7-6(13(2)5-11-7)8(15)12-9(14)16/h5,10H,3-4H2,1-2H3,(H,12,15,16).
What are the key properties of 3-(ethylaminomethyl)-7-methylpurine-2,6-dione?
3-(ethylaminomethyl)-7-methylpurine-2,6-dione has a molecular weight of 223.24 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 172774633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).