8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione

C12H16F2N4O2 — CID 11680805

IUPAC8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(C)c(=O)c2[nH]c(C(F)F)nc21
InChIInChI=1S/C12H16F2N4O2/c1-3-4-5-6-18-10-7(11(19)17(2)12(18)20)15-9(16-10)8(13)14/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyMAKGEGVAIBWTPE-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.55
Rot. Bonds5

About 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione

8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione (PubChem CID 11680805) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione
PubChem CID11680805
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(C)c(=O)c2[nH]c(C(F)F)nc21
InChIInChI=1S/C12H16F2N4O2/c1-3-4-5-6-18-10-7(11(19)17(2)12(18)20)15-9(16-10)8(13)14/h8H,3-6H2,1-2H3,(H,15,16)
InChIKeyMAKGEGVAIBWTPE-UHFFFAOYSA-N
XLogP1.55
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Enprofylline
CID 1676
3-Isobutyl-1-methylxanthine
CID 3758
Dpcpx
CID 1329
8-Chlorotheophylline
CID 10661
8-Aminotheophylline
CID 95034
8-Cyclopentyltheophylline
CID 1917
Cipamfylline
CID 71356
Gsk-256073
CID 46215799
8-(Dicyclopropylmethyl)-1,3-dipropylxanthine
CID 131337
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
3,9-Dihydro-1-methyl-3-propyl-1H-purine-2,6-dione
CID 86344
8-Isopropyltheophylline
CID 76103

Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione (CID 11680805) is 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(C)c(=O)c2[nH]c(C(F)F)nc21.
What is the InChIKey of 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione?
The InChIKey is MAKGEGVAIBWTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-3-4-5-6-18-10-7(11(19)17(2)12(18)20)15-9(16-10)8(13)14/h8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione?
8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione has a molecular weight of 286.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 11680805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).