3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one

C16H20N6O4 — CID 91950902

IUPAC3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
SMILESCC(=O)N1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1
InChIInChI=1S/C16H20N6O4/c1-11-18-15(26-19-11)13-9-17-10-22(16(13)25)4-3-14(24)21-7-5-20(6-8-21)12(2)23/h9-10H,3-8H2,1-2H3
InChIKeyWZCKNJNJJAHARC-UHFFFAOYSA-N
MW360.37 g/mol
LogP-0.32
Rot. Bonds4

About 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one

3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one (PubChem CID 91950902) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
PubChem CID91950902
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
SMILESCC(=O)N1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1
InChIInChI=1S/C16H20N6O4/c1-11-18-15(26-19-11)13-9-17-10-22(16(13)25)4-3-14(24)21-7-5-20(6-8-21)12(2)23/h9-10H,3-8H2,1-2H3
InChIKeyWZCKNJNJJAHARC-UHFFFAOYSA-N
XLogP-0.32
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The IUPAC name of 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one (CID 91950902) is 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one is CC(=O)N1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1.
What is the InChIKey of 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The InChIKey is WZCKNJNJJAHARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-11-18-15(26-19-11)13-9-17-10-22(16(13)25)4-3-14(24)21-7-5-20(6-8-21)12(2)23/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one has a molecular weight of 360.37 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one is sourced from PubChem (CID 91950902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).