8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione

C15H20N8O2 — CID 123328992

IUPAC8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-n3cc(C4(N)CCCCC4)nn3)nc2n(C)c1=O
InChIInChI=1S/C15H20N8O2/c1-21-11-10(12(24)22(2)14(21)25)17-13(18-11)23-8-9(19-20-23)15(16)6-4-3-5-7-15/h8H,3-7,16H2,1-2H3,(H,17,18)
InChIKeyPAYONKAPUNBKBB-UHFFFAOYSA-N
MW344.38 g/mol
LogP-0.34
Rot. Bonds2

About 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione

8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 123328992) has the molecular formula C15H20N8O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID123328992
Molecular FormulaC15H20N8O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-n3cc(C4(N)CCCCC4)nn3)nc2n(C)c1=O
InChIInChI=1S/C15H20N8O2/c1-21-11-10(12(24)22(2)14(21)25)17-13(18-11)23-8-9(19-20-23)15(16)6-4-3-5-7-15/h8H,3-7,16H2,1-2H3,(H,17,18)
InChIKeyPAYONKAPUNBKBB-UHFFFAOYSA-N
XLogP-0.34
TPSA129.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione (CID 123328992) is 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-n3cc(C4(N)CCCCC4)nn3)nc2n(C)c1=O.
What is the InChIKey of 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is PAYONKAPUNBKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O2/c1-21-11-10(12(24)22(2)14(21)25)17-13(18-11)23-8-9(19-20-23)15(16)6-4-3-5-7-15/h8H,3-7,16H2,1-2H3,(H,17,18).
What are the key properties of 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 344.38 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-aminocyclohexyl)triazol-1-yl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 123328992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).