6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide

C12H12N6O4 — CID 138558969

IUPAC6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(NC12CC(c3cn[nH]n3)(C1)C2)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H12N6O4/c19-7-6(8(20)15-10(22)14-7)9(21)16-12-2-11(3-12,4-12)5-1-13-18-17-5/h1H,2-4H2,(H,16,21)(H,13,17,18)(H3,14,15,19,20,22)
InChIKeyTUWXKOFWCGGJNU-UHFFFAOYSA-N
MW304.27 g/mol
LogP-1.51
Rot. Bonds3

About 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide

6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide (PubChem CID 138558969) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide
PubChem CID138558969
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(NC12CC(c3cn[nH]n3)(C1)C2)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H12N6O4/c19-7-6(8(20)15-10(22)14-7)9(21)16-12-2-11(3-12,4-12)5-1-13-18-17-5/h1H,2-4H2,(H,16,21)(H,13,17,18)(H3,14,15,19,20,22)
InChIKeyTUWXKOFWCGGJNU-UHFFFAOYSA-N
XLogP-1.51
TPSA156.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide (CID 138558969) is 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide is O=C(NC12CC(c3cn[nH]n3)(C1)C2)c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is TUWXKOFWCGGJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4/c19-7-6(8(20)15-10(22)14-7)9(21)16-12-2-11(3-12,4-12)5-1-13-18-17-5/h1H,2-4H2,(H,16,21)(H,13,17,18)(H3,14,15,19,20,22).
What are the key properties of 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide?
6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 304.27 g/mol, XLogP of -1.51, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4-dioxo-N-[3-(2H-triazol-4-yl)-1-bicyclo[1.1.1]pentanyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 138558969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).