1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione

C18H20N6O2 — CID 67054361

IUPAC1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione
SMILESCNc1ccc(C2=NC3(C)C(=N2)C(=O)N(C2CC2)C(=O)N3C2CC2)cn1
InChIInChI=1S/C18H20N6O2/c1-18-14(21-15(22-18)10-3-8-13(19-2)20-9-10)16(25)23(11-4-5-11)17(26)24(18)12-6-7-12/h3,8-9,11-12H,4-7H2,1-2H3,(H,19,20)
InChIKeyFKWUSPCRVMITDN-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.63
Rot. Bonds4

About 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione

1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione (PubChem CID 67054361) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione
PubChem CID67054361
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione
SMILESCNc1ccc(C2=NC3(C)C(=N2)C(=O)N(C2CC2)C(=O)N3C2CC2)cn1
InChIInChI=1S/C18H20N6O2/c1-18-14(21-15(22-18)10-3-8-13(19-2)20-9-10)16(25)23(11-4-5-11)17(26)24(18)12-6-7-12/h3,8-9,11-12H,4-7H2,1-2H3,(H,19,20)
InChIKeyFKWUSPCRVMITDN-UHFFFAOYSA-N
XLogP1.63
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione?
The IUPAC name of 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione (CID 67054361) is 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione?
The canonical SMILES for 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione is CNc1ccc(C2=NC3(C)C(=N2)C(=O)N(C2CC2)C(=O)N3C2CC2)cn1.
What is the InChIKey of 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione?
The InChIKey is FKWUSPCRVMITDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-18-14(21-15(22-18)10-3-8-13(19-2)20-9-10)16(25)23(11-4-5-11)17(26)24(18)12-6-7-12/h3,8-9,11-12H,4-7H2,1-2H3,(H,19,20).
What are the key properties of 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione?
1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione has a molecular weight of 352.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopropyl-4-methyl-8-[6-(methylamino)-3-pyridinyl]purine-2,6-dione is sourced from PubChem (CID 67054361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).