acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine

C8H13N5O3 — CID 10013953

IUPACacetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine
SMILESCC(=O)O.Nc1noc(C2CN=CNC2)n1
InChIInChI=1S/C6H9N5O.C2H4O2/c7-6-10-5(12-11-6)4-1-8-3-9-2-4;1-2(3)4/h3-4H,1-2H2,(H2,7,11)(H,8,9);1H3,(H,3,4)
InChIKeyQMTOYALUGHUPPE-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.54
Rot. Bonds1

About acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine

acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine (PubChem CID 10013953) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Nameacetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine
PubChem CID10013953
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Nameacetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine
SMILESCC(=O)O.Nc1noc(C2CN=CNC2)n1
InChIInChI=1S/C6H9N5O.C2H4O2/c7-6-10-5(12-11-6)4-1-8-3-9-2-4;1-2(3)4/h3-4H,1-2H2,(H2,7,11)(H,8,9);1H3,(H,3,4)
InChIKeyQMTOYALUGHUPPE-UHFFFAOYSA-N
XLogP-0.54
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine?
The IUPAC name of acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine (CID 10013953) is acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine?
The canonical SMILES for acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine is CC(=O)O.Nc1noc(C2CN=CNC2)n1.
What is the InChIKey of acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine?
The InChIKey is QMTOYALUGHUPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O.C2H4O2/c7-6-10-5(12-11-6)4-1-8-3-9-2-4;1-2(3)4/h3-4H,1-2H2,(H2,7,11)(H,8,9);1H3,(H,3,4).
What are the key properties of acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine?
acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine has a molecular weight of 227.22 g/mol, XLogP of -0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 10013953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).