8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione

C18H27N5O2 — CID 70041271

IUPAC8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione
SMILESCC12N=C(N)N=C1C(=O)N(C1CCCCC1)C(=O)N2C1CCCCC1
InChIInChI=1S/C18H27N5O2/c1-18-14(20-16(19)21-18)15(24)22(12-8-4-2-5-9-12)17(25)23(18)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,19,21)
InChIKeyWIUOYOKHENNBEY-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.40
Rot. Bonds2

About 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione

8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione (PubChem CID 70041271) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione
PubChem CID70041271
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione
SMILESCC12N=C(N)N=C1C(=O)N(C1CCCCC1)C(=O)N2C1CCCCC1
InChIInChI=1S/C18H27N5O2/c1-18-14(20-16(19)21-18)15(24)22(12-8-4-2-5-9-12)17(25)23(18)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,19,21)
InChIKeyWIUOYOKHENNBEY-UHFFFAOYSA-N
XLogP2.40
TPSA91.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione?
The IUPAC name of 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione (CID 70041271) is 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione.
What is the SMILES notation for 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione?
The canonical SMILES for 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione is CC12N=C(N)N=C1C(=O)N(C1CCCCC1)C(=O)N2C1CCCCC1.
What is the InChIKey of 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione?
The InChIKey is WIUOYOKHENNBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-18-14(20-16(19)21-18)15(24)22(12-8-4-2-5-9-12)17(25)23(18)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,19,21).
What are the key properties of 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione?
8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione has a molecular weight of 345.45 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,3-dicyclohexyl-4-methylpurine-2,6-dione is sourced from PubChem (CID 70041271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).