2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

C21H19N5O3 — CID 122177907

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESO=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1
InChIInChI=1S/C21H19N5O3/c27-19-10-13-25(21(29)24-19)18-5-2-1-4-17(18)20(28)22-14-15-6-8-16(9-7-15)26-12-3-11-23-26/h1-9,11-12H,10,13-14H2,(H,22,28)(H,24,27,29)
InChIKeyOWLIGWULYLQYLA-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.25
Rot. Bonds5

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (PubChem CID 122177907) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
PubChem CID122177907
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESO=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1
InChIInChI=1S/C21H19N5O3/c27-19-10-13-25(21(29)24-19)18-5-2-1-4-17(18)20(28)22-14-15-6-8-16(9-7-15)26-12-3-11-23-26/h1-9,11-12H,10,13-14H2,(H,22,28)(H,24,27,29)
InChIKeyOWLIGWULYLQYLA-UHFFFAOYSA-N
XLogP2.25
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (CID 122177907) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is O=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The InChIKey is OWLIGWULYLQYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-19-10-13-25(21(29)24-19)18-5-2-1-4-17(18)20(28)22-14-15-6-8-16(9-7-15)26-12-3-11-23-26/h1-9,11-12H,10,13-14H2,(H,22,28)(H,24,27,29).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide has a molecular weight of 389.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 122177907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).