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

C16H22N6O3 — CID 91950883

IUPAC3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
SMILESCCN1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1
InChIInChI=1S/C16H22N6O3/c1-3-20-6-8-21(9-7-20)14(23)4-5-22-11-17-10-13(16(22)24)15-18-12(2)19-25-15/h10-11H,3-9H2,1-2H3
InChIKeyNSCZAOOEJMEJAD-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.16
Rot. Bonds5

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

3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one (PubChem CID 91950883) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
PubChem CID91950883
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
SMILESCCN1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1
InChIInChI=1S/C16H22N6O3/c1-3-20-6-8-21(9-7-20)14(23)4-5-22-11-17-10-13(16(22)24)15-18-12(2)19-25-15/h10-11H,3-9H2,1-2H3
InChIKeyNSCZAOOEJMEJAD-UHFFFAOYSA-N
XLogP0.16
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one (CID 91950883) is 3-[3-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one is CCN1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The InChIKey is NSCZAOOEJMEJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-3-20-6-8-21(9-7-20)14(23)4-5-22-11-17-10-13(16(22)24)15-18-12(2)19-25-15/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one has a molecular weight of 346.39 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one is sourced from PubChem (CID 91950883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).