1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione

C16H22N8O2 — CID 174665566

IUPAC1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione
SMILESCCNc1ccc(-c2nc3c([nH]2)c(=O)n(NCC)c(=O)n3NCC)cn1
InChIInChI=1S/C16H22N8O2/c1-4-17-11-8-7-10(9-18-11)13-21-12-14(22-13)23(19-5-2)16(26)24(15(12)25)20-6-3/h7-9,19-20H,4-6H2,1-3H3,(H,17,18)(H,21,22)
InChIKeyJQCWREXMELUVKK-UHFFFAOYSA-N
MW358.41 g/mol
LogP0.51
Rot. Bonds7

About 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione

1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione (PubChem CID 174665566) has the molecular formula C16H22N8O2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione
PubChem CID174665566
Molecular FormulaC16H22N8O2
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Name1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione
SMILESCCNc1ccc(-c2nc3c([nH]2)c(=O)n(NCC)c(=O)n3NCC)cn1
InChIInChI=1S/C16H22N8O2/c1-4-17-11-8-7-10(9-18-11)13-21-12-14(22-13)23(19-5-2)16(26)24(15(12)25)20-6-3/h7-9,19-20H,4-6H2,1-3H3,(H,17,18)(H,21,22)
InChIKeyJQCWREXMELUVKK-UHFFFAOYSA-N
XLogP0.51
TPSA121.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione (CID 174665566) is 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione is CCNc1ccc(-c2nc3c([nH]2)c(=O)n(NCC)c(=O)n3NCC)cn1.
What is the InChIKey of 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione?
The InChIKey is JQCWREXMELUVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2/c1-4-17-11-8-7-10(9-18-11)13-21-12-14(22-13)23(19-5-2)16(26)24(15(12)25)20-6-3/h7-9,19-20H,4-6H2,1-3H3,(H,17,18)(H,21,22).
What are the key properties of 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione?
1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione has a molecular weight of 358.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethylamino)-8-[6-(ethylamino)-3-pyridinyl]-7H-purine-2,6-dione is sourced from PubChem (CID 174665566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).