7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H18N6O2 — CID 66281920

IUPAC7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCCN3CCOCC3)ncn12
InChIInChI=1S/C12H18N6O2/c19-12-16-15-11-8-10(14-9-18(11)12)13-2-1-3-17-4-6-20-7-5-17/h8-9,13H,1-7H2,(H,16,19)
InChIKeyFDWNERGYIBSAGA-UHFFFAOYSA-N
MW278.32 g/mol
LogP-0.45
Rot. Bonds5

About 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281920) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281920
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCCN3CCOCC3)ncn12
InChIInChI=1S/C12H18N6O2/c19-12-16-15-11-8-10(14-9-18(11)12)13-2-1-3-17-4-6-20-7-5-17/h8-9,13H,1-7H2,(H,16,19)
InChIKeyFDWNERGYIBSAGA-UHFFFAOYSA-N
XLogP-0.45
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281920) is 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCCCN3CCOCC3)ncn12.
What is the InChIKey of 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is FDWNERGYIBSAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c19-12-16-15-11-8-10(14-9-18(11)12)13-2-1-3-17-4-6-20-7-5-17/h8-9,13H,1-7H2,(H,16,19).
What are the key properties of 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 278.32 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-morpholin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).