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

C16H21N5O3 — CID 91950897

IUPAC3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
SMILESCc1noc(-c2cncn(CCC(=O)N3CCCCCC3)c2=O)n1
InChIInChI=1S/C16H21N5O3/c1-12-18-15(24-19-12)13-10-17-11-21(16(13)23)9-6-14(22)20-7-4-2-3-5-8-20/h10-11H,2-9H2,1H3
InChIKeyCSPZYQFIKIQBNR-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.39
Rot. Bonds4

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

3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one (PubChem CID 91950897) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
PubChem CID91950897
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one
SMILESCc1noc(-c2cncn(CCC(=O)N3CCCCCC3)c2=O)n1
InChIInChI=1S/C16H21N5O3/c1-12-18-15(24-19-12)13-10-17-11-21(16(13)23)9-6-14(22)20-7-4-2-3-5-8-20/h10-11H,2-9H2,1H3
InChIKeyCSPZYQFIKIQBNR-UHFFFAOYSA-N
XLogP1.39
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one (CID 91950897) is 3-[3-(azepan-1-yl)-3-oxopropyl]-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]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The canonical SMILES for 3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one is Cc1noc(-c2cncn(CCC(=O)N3CCCCCC3)c2=O)n1.
What is the InChIKey of 3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
The InChIKey is CSPZYQFIKIQBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-12-18-15(24-19-12)13-10-17-11-21(16(13)23)9-6-14(22)20-7-4-2-3-5-8-20/h10-11H,2-9H2,1H3.
What are the key properties of 3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one?
3-[3-(azepan-1-yl)-3-oxopropyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one has a molecular weight of 331.38 g/mol, XLogP of 1.39, 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]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-one is sourced from PubChem (CID 91950897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).