1-tert-butyl-7-methyl-8-(methylamino)purin-6-one

C11H17N5O — CID 139494684

IUPAC1-tert-butyl-7-methyl-8-(methylamino)purin-6-one
SMILESCNc1nc2ncn(C(C)(C)C)c(=O)c2n1C
InChIInChI=1S/C11H17N5O/c1-11(2,3)16-6-13-8-7(9(16)17)15(5)10(12-4)14-8/h6H,1-5H3,(H,12,14)
InChIKeyRMERRZHSVYCEGC-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.93
Rot. Bonds1

About 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one

1-tert-butyl-7-methyl-8-(methylamino)purin-6-one (PubChem CID 139494684) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one.

Molecular Properties

Compound Name1-tert-butyl-7-methyl-8-(methylamino)purin-6-one
PubChem CID139494684
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name1-tert-butyl-7-methyl-8-(methylamino)purin-6-one
SMILESCNc1nc2ncn(C(C)(C)C)c(=O)c2n1C
InChIInChI=1S/C11H17N5O/c1-11(2,3)16-6-13-8-7(9(16)17)15(5)10(12-4)14-8/h6H,1-5H3,(H,12,14)
InChIKeyRMERRZHSVYCEGC-UHFFFAOYSA-N
XLogP0.93
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one?
The IUPAC name of 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one (CID 139494684) is 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one.
What is the SMILES notation for 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one?
The canonical SMILES for 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one is CNc1nc2ncn(C(C)(C)C)c(=O)c2n1C.
What is the InChIKey of 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one?
The InChIKey is RMERRZHSVYCEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-11(2,3)16-6-13-8-7(9(16)17)15(5)10(12-4)14-8/h6H,1-5H3,(H,12,14).
What are the key properties of 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one?
1-tert-butyl-7-methyl-8-(methylamino)purin-6-one has a molecular weight of 235.29 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-methyl-8-(methylamino)purin-6-one is sourced from PubChem (CID 139494684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).