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

C20H28N6O4 — CID 67054373

IUPAC8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NCC(OC)OC)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N6O4/c1-5-9-25-18-16(19(27)26(10-6-2)20(25)28)23-17(24-18)13-7-8-14(21-11-13)22-12-15(29-3)30-4/h7-8,11,15H,5-6,9-10,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyYEYAJHKHEQLJSU-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.80
Rot. Bonds10

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

8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 67054373) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID67054373
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NCC(OC)OC)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H28N6O4/c1-5-9-25-18-16(19(27)26(10-6-2)20(25)28)23-17(24-18)13-7-8-14(21-11-13)22-12-15(29-3)30-4/h7-8,11,15H,5-6,9-10,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyYEYAJHKHEQLJSU-UHFFFAOYSA-N
XLogP1.80
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 67054373) is 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(NCC(OC)OC)nc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is YEYAJHKHEQLJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-5-9-25-18-16(19(27)26(10-6-2)20(25)28)23-17(24-18)13-7-8-14(21-11-13)22-12-15(29-3)30-4/h7-8,11,15H,5-6,9-10,12H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 416.48 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 67054373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).