2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one

C12H9F2N5O — CID 135415616

IUPAC2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(C(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C12H9F2N5O/c13-9(14)6-2-1-3-7(4-6)17-12-18-10-8(11(20)19-12)15-5-16-10/h1-5,9H,(H3,15,16,17,18,19,20)
InChIKeyJRLITVMWEMTPRW-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.33
Rot. Bonds3

About 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one

2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one (PubChem CID 135415616) has the molecular formula C12H9F2N5O and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one
PubChem CID135415616
Molecular FormulaC12H9F2N5O
Molecular Weight277.23 g/mol
Exact Mass277.08
IUPAC Name2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(C(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C12H9F2N5O/c13-9(14)6-2-1-3-7(4-6)17-12-18-10-8(11(20)19-12)15-5-16-10/h1-5,9H,(H3,15,16,17,18,19,20)
InChIKeyJRLITVMWEMTPRW-UHFFFAOYSA-N
XLogP2.33
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one (CID 135415616) is 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one is O=c1[nH]c(Nc2cccc(C(F)F)c2)nc2nc[nH]c12.
What is the InChIKey of 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one?
The InChIKey is JRLITVMWEMTPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5O/c13-9(14)6-2-1-3-7(4-6)17-12-18-10-8(11(20)19-12)15-5-16-10/h1-5,9H,(H3,15,16,17,18,19,20).
What are the key properties of 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one?
2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one has a molecular weight of 277.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135415616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).