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

C17H23N5O3 — CID 91950950

IUPAC3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
SMILESCc1noc(-c2cnc(C)n(CCC(=O)N3CCCCCC3)c2=O)n1
InChIInChI=1S/C17H23N5O3/c1-12-19-16(25-20-12)14-11-18-13(2)22(17(14)24)10-7-15(23)21-8-5-3-4-6-9-21/h11H,3-10H2,1-2H3
InChIKeyFLEXAAIOHNHTFY-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.70
Rot. Bonds4

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

3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one (PubChem CID 91950950) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
PubChem CID91950950
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
SMILESCc1noc(-c2cnc(C)n(CCC(=O)N3CCCCCC3)c2=O)n1
InChIInChI=1S/C17H23N5O3/c1-12-19-16(25-20-12)14-11-18-13(2)22(17(14)24)10-7-15(23)21-8-5-3-4-6-9-21/h11H,3-10H2,1-2H3
InChIKeyFLEXAAIOHNHTFY-UHFFFAOYSA-N
XLogP1.70
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 91950824
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]pyrimidin-4-one
CID 91950873
3-[3-(3,5-Dimethylpiperidin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
CID 91950875
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrimidin-4-one
CID 91950882
3-[3-(4-Ethylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
CID 91950883
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]pyrimidin-4-one
CID 91950893
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrimidin-4-one
CID 91950894
3-[3-(Azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
CID 91950897
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrimidin-4-one
CID 91950898
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-(3-oxo-3-piperidin-1-ylpropyl)pyrimidin-4-one
CID 91950901
3-[3-(4-Acetylpiperazin-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
CID 91950902
5-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]pyrimidin-4-one
CID 91950904

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one (CID 91950950) is 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The canonical SMILES for 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one is Cc1noc(-c2cnc(C)n(CCC(=O)N3CCCCCC3)c2=O)n1.
What is the InChIKey of 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The InChIKey is FLEXAAIOHNHTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12-19-16(25-20-12)14-11-18-13(2)22(17(14)24)10-7-15(23)21-8-5-3-4-6-9-21/h11H,3-10H2,1-2H3.
What are the key properties of 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one has a molecular weight of 345.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one is sourced from PubChem (CID 91950950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).