2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C21H28N6O2 — CID 42949483

IUPAC2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(c1nc(C(C)(C)C)no1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C21H28N6O2/c1-15(19-23-20(24-29-19)21(2,3)4)26-11-9-25(10-12-26)14-16-13-18(28)27-8-6-5-7-17(27)22-16/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyMTXBKEVIJWCZQZ-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.25
Rot. Bonds4

About 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 42949483) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID42949483
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(c1nc(C(C)(C)C)no1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C21H28N6O2/c1-15(19-23-20(24-29-19)21(2,3)4)26-11-9-25(10-12-26)14-16-13-18(28)27-8-6-5-7-17(27)22-16/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyMTXBKEVIJWCZQZ-UHFFFAOYSA-N
XLogP2.25
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 42949483) is 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is CC(c1nc(C(C)(C)C)no1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1.
What is the InChIKey of 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MTXBKEVIJWCZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15(19-23-20(24-29-19)21(2,3)4)26-11-9-25(10-12-26)14-16-13-18(28)27-8-6-5-7-17(27)22-16/h5-8,13,15H,9-12,14H2,1-4H3.
What are the key properties of 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 396.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42949483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).