1-butyl-7-methyl-3-propylpurine-2,6-dione

C13H20N4O2 — CID 10378132

IUPAC1-butyl-7-methyl-3-propylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIInChI=1S/C13H20N4O2/c1-4-6-8-17-12(18)10-11(14-9-15(10)3)16(7-5-2)13(17)19/h9H,4-8H2,1-3H3
InChIKeyQNRUTBJYFDXJDA-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.11
Rot. Bonds5

About 1-butyl-7-methyl-3-propylpurine-2,6-dione

1-butyl-7-methyl-3-propylpurine-2,6-dione (PubChem CID 10378132) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-butyl-7-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-7-methyl-3-propylpurine-2,6-dione
PubChem CID10378132
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-butyl-7-methyl-3-propylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIInChI=1S/C13H20N4O2/c1-4-6-8-17-12(18)10-11(14-9-15(10)3)16(7-5-2)13(17)19/h9H,4-8H2,1-3H3
InChIKeyQNRUTBJYFDXJDA-UHFFFAOYSA-N
XLogP1.11
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 1-butyl-7-methyl-3-propylpurine-2,6-dione (CID 10378132) is 1-butyl-7-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-butyl-7-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 1-butyl-7-methyl-3-propylpurine-2,6-dione is CCCCn1c(=O)c2c(ncn2C)n(CCC)c1=O.
What is the InChIKey of 1-butyl-7-methyl-3-propylpurine-2,6-dione?
The InChIKey is QNRUTBJYFDXJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-6-8-17-12(18)10-11(14-9-15(10)3)16(7-5-2)13(17)19/h9H,4-8H2,1-3H3.
What are the key properties of 1-butyl-7-methyl-3-propylpurine-2,6-dione?
1-butyl-7-methyl-3-propylpurine-2,6-dione has a molecular weight of 264.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 10378132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).