7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione

C18H23N5O2 — CID 3965785

IUPAC7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione
SMILESCCCCn1c(-c2ccncc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C18H23N5O2/c1-4-5-10-22-14-16(20-15(22)13-6-8-19-9-7-13)23(11-12(2)3)18(25)21-17(14)24/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,24,25)
InChIKeyXKHRTKHQLAAHNF-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.40
Rot. Bonds6

About 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione

7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione (PubChem CID 3965785) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione
PubChem CID3965785
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione
SMILESCCCCn1c(-c2ccncc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C18H23N5O2/c1-4-5-10-22-14-16(20-15(22)13-6-8-19-9-7-13)23(11-12(2)3)18(25)21-17(14)24/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,24,25)
InChIKeyXKHRTKHQLAAHNF-UHFFFAOYSA-N
XLogP2.40
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione?
The IUPAC name of 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione (CID 3965785) is 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione is CCCCn1c(-c2ccncc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione?
The InChIKey is XKHRTKHQLAAHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-4-5-10-22-14-16(20-15(22)13-6-8-19-9-7-13)23(11-12(2)3)18(25)21-17(14)24/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,24,25).
What are the key properties of 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione?
7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione has a molecular weight of 341.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-(2-methylpropyl)-8-pyridin-4-ylpurine-2,6-dione is sourced from PubChem (CID 3965785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).