2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide

C10H5F3N6O4 — CID 142675461

IUPAC2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)o1)n1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C10H5F3N6O4/c11-10(12,13)3-1-14-8(23-3)18-9(22)19-2-15-4-5(19)16-7(21)17-6(4)20/h1-2H,(H,14,18,22)(H2,16,17,20,21)
InChIKeyYFYMSYZFUPIYAA-UHFFFAOYSA-N
MW330.18 g/mol
LogP0.50
Rot. Bonds1

About 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide

2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide (PubChem CID 142675461) has the molecular formula C10H5F3N6O4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide.

Molecular Properties

Compound Name2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide
PubChem CID142675461
Molecular FormulaC10H5F3N6O4
Molecular Weight330.18 g/mol
Exact Mass330.03
IUPAC Name2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)o1)n1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C10H5F3N6O4/c11-10(12,13)3-1-14-8(23-3)18-9(22)19-2-15-4-5(19)16-7(21)17-6(4)20/h1-2H,(H,14,18,22)(H2,16,17,20,21)
InChIKeyYFYMSYZFUPIYAA-UHFFFAOYSA-N
XLogP0.50
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide?
The IUPAC name of 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide (CID 142675461) is 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide.
What is the SMILES notation for 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide?
The canonical SMILES for 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide is O=C(Nc1ncc(C(F)(F)F)o1)n1cnc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide?
The InChIKey is YFYMSYZFUPIYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N6O4/c11-10(12,13)3-1-14-8(23-3)18-9(22)19-2-15-4-5(19)16-7(21)17-6(4)20/h1-2H,(H,14,18,22)(H2,16,17,20,21).
What are the key properties of 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide?
2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide has a molecular weight of 330.18 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-N-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3H-purine-9-carboxamide is sourced from PubChem (CID 142675461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).