2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide

C21H18N6O4 — CID 112809609

IUPAC2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESO=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NCc1nc(-c2ccncc2)no1
InChIInChI=1S/C21H18N6O4/c28-17(23-12-18-24-20(25-31-18)16-6-9-22-10-7-16)14-27-19(29)8-11-26(21(27)30)13-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,23,28)
InChIKeyZKNHECKGGWTERV-UHFFFAOYSA-N
MW418.41 g/mol
LogP0.82
Rot. Bonds7

About 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide

2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide (PubChem CID 112809609) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
PubChem CID112809609
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESO=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NCc1nc(-c2ccncc2)no1
InChIInChI=1S/C21H18N6O4/c28-17(23-12-18-24-20(25-31-18)16-6-9-22-10-7-16)14-27-19(29)8-11-26(21(27)30)13-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,23,28)
InChIKeyZKNHECKGGWTERV-UHFFFAOYSA-N
XLogP0.82
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
CID 112841601
(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
1-benzyl-5-oxo-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 78839031
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(3-phenylpropyl)acetamide
CID 29353373
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-prop-2-enylacetamide
CID 9207698
3-[[[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]methyl]-N-ethylbenzamide
CID 112827568
2-[3-[(2-methylphenyl)methyl]-2,6-dioxopyrimidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 50755367
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 46964298
2-(3-bromo-2-methylindol-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 71939768
N-[[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103239
3-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 71668568
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[2-(N-methylanilino)propyl]acetamide
CID 112826982

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide (CID 112809609) is 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide is O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NCc1nc(-c2ccncc2)no1.
What is the InChIKey of 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The InChIKey is ZKNHECKGGWTERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c28-17(23-12-18-24-20(25-31-18)16-6-9-22-10-7-16)14-27-19(29)8-11-26(21(27)30)13-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,23,28).
What are the key properties of 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide has a molecular weight of 418.41 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 112809609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).