5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole

C12H16N6O — CID 55119290

IUPAC5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
SMILESc1cnc(-c2noc(CN3CCCNCC3)n2)nc1
InChIInChI=1S/C12H16N6O/c1-4-14-11(15-5-1)12-16-10(19-17-12)9-18-7-2-3-13-6-8-18/h1,4-5,13H,2-3,6-9H2
InChIKeyPRWIRBLGTNOEOJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.32
Rot. Bonds3

About 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole

5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole (PubChem CID 55119290) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
PubChem CID55119290
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
SMILESc1cnc(-c2noc(CN3CCCNCC3)n2)nc1
InChIInChI=1S/C12H16N6O/c1-4-14-11(15-5-1)12-16-10(19-17-12)9-18-7-2-3-13-6-8-18/h1,4-5,13H,2-3,6-9H2
InChIKeyPRWIRBLGTNOEOJ-UHFFFAOYSA-N
XLogP0.32
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 43162484
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
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5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 55057831
4-[5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810164
3-(1-benzofuran-2-yl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092011
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119906219
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylcyclopentyl)-1,2,4-oxadiazole
CID 65402651
5-(1,4-diazepan-1-ylmethyl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 79203025
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077
5-(1,4-diazepan-1-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
CID 80690233
3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole (CID 55119290) is 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole is c1cnc(-c2noc(CN3CCCNCC3)n2)nc1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The InChIKey is PRWIRBLGTNOEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-4-14-11(15-5-1)12-16-10(19-17-12)9-18-7-2-3-13-6-8-18/h1,4-5,13H,2-3,6-9H2.
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole?
5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole has a molecular weight of 260.30 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 55119290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).