8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione

C22H30N4O2 — CID 10091318

IUPAC8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCC(Cc1ccccc1)c1nc2c([nH]1)c(=O)n(CCC)c(=O)n2CCC
InChIInChI=1S/C22H30N4O2/c1-4-10-17(15-16-11-8-7-9-12-16)19-23-18-20(24-19)25(13-5-2)22(28)26(14-6-3)21(18)27/h7-9,11-12,17H,4-6,10,13-15H2,1-3H3,(H,23,24)
InChIKeyDBLPPSBEJYKOBD-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.83
Rot. Bonds9

About 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione

8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 10091318) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID10091318
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCC(Cc1ccccc1)c1nc2c([nH]1)c(=O)n(CCC)c(=O)n2CCC
InChIInChI=1S/C22H30N4O2/c1-4-10-17(15-16-11-8-7-9-12-16)19-23-18-20(24-19)25(13-5-2)22(28)26(14-6-3)21(18)27/h7-9,11-12,17H,4-6,10,13-15H2,1-3H3,(H,23,24)
InChIKeyDBLPPSBEJYKOBD-UHFFFAOYSA-N
XLogP3.83
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione (CID 10091318) is 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione is CCCC(Cc1ccccc1)c1nc2c([nH]1)c(=O)n(CCC)c(=O)n2CCC.
What is the InChIKey of 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is DBLPPSBEJYKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-10-17(15-16-11-8-7-9-12-16)19-23-18-20(24-19)25(13-5-2)22(28)26(14-6-3)21(18)27/h7-9,11-12,17H,4-6,10,13-15H2,1-3H3,(H,23,24).
What are the key properties of 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 382.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-phenylpentan-2-yl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 10091318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).