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

C8H8F2N4O2 — CID 57326936

IUPAC8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C(F)F)nc2n(C)c1=O
InChIInChI=1S/C8H8F2N4O2/c1-13-6-3(7(15)14(2)8(13)16)11-5(12-6)4(9)10/h4H,1-2H3,(H,11,12)
InChIKeyQLAHNAQKIPQTDU-UHFFFAOYSA-N
MW230.17 g/mol
LogP-0.10
Rot. Bonds1

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

8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 57326936) has the molecular formula C8H8F2N4O2 and a molecular weight of 230.17 g/mol. Its IUPAC name is 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID57326936
Molecular FormulaC8H8F2N4O2
Molecular Weight230.17 g/mol
Exact Mass230.06
IUPAC Name8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C(F)F)nc2n(C)c1=O
InChIInChI=1S/C8H8F2N4O2/c1-13-6-3(7(15)14(2)8(13)16)11-5(12-6)4(9)10/h4H,1-2H3,(H,11,12)
InChIKeyQLAHNAQKIPQTDU-UHFFFAOYSA-N
XLogP-0.10
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 57326936) is 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C(F)F)nc2n(C)c1=O.
What is the InChIKey of 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is QLAHNAQKIPQTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N4O2/c1-13-6-3(7(15)14(2)8(13)16)11-5(12-6)4(9)10/h4H,1-2H3,(H,11,12).
What are the key properties of 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 230.17 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 57326936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).