7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one

C13H21N5O — CID 163570807

IUPAC7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one
SMILESCc1nc2[nH]c(=O)nc(NCCCC(C)C)c2n1C
InChIInChI=1S/C13H21N5O/c1-8(2)6-5-7-14-11-10-12(17-13(19)16-11)15-9(3)18(10)4/h8H,5-7H2,1-4H3,(H2,14,16,17,19)
InChIKeyFZEAMTJNEDIGSV-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.81
Rot. Bonds5

About 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one

7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one (PubChem CID 163570807) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one.

Molecular Properties

Compound Name7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one
PubChem CID163570807
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one
SMILESCc1nc2[nH]c(=O)nc(NCCCC(C)C)c2n1C
InChIInChI=1S/C13H21N5O/c1-8(2)6-5-7-14-11-10-12(17-13(19)16-11)15-9(3)18(10)4/h8H,5-7H2,1-4H3,(H2,14,16,17,19)
InChIKeyFZEAMTJNEDIGSV-UHFFFAOYSA-N
XLogP1.81
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one?
The IUPAC name of 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one (CID 163570807) is 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one.
What is the SMILES notation for 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one?
The canonical SMILES for 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one is Cc1nc2[nH]c(=O)nc(NCCCC(C)C)c2n1C.
What is the InChIKey of 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one?
The InChIKey is FZEAMTJNEDIGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-8(2)6-5-7-14-11-10-12(17-13(19)16-11)15-9(3)18(10)4/h8H,5-7H2,1-4H3,(H2,14,16,17,19).
What are the key properties of 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one?
7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-(4-methylpentylamino)-3H-purin-2-one is sourced from PubChem (CID 163570807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).