3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide

C14H16N4O3 — CID 63810746

IUPAC3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide
SMILESCCn1ccc(=O)n(Cc2cccc(C(=O)NN)c2)c1=O
InChIInChI=1S/C14H16N4O3/c1-2-17-7-6-12(19)18(14(17)21)9-10-4-3-5-11(8-10)13(20)16-15/h3-8H,2,9,15H2,1H3,(H,16,20)
InChIKeyXFVRQJFXNJUBOL-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.32
Rot. Bonds4

About 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide

3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide (PubChem CID 63810746) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide
PubChem CID63810746
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide
SMILESCCn1ccc(=O)n(Cc2cccc(C(=O)NN)c2)c1=O
InChIInChI=1S/C14H16N4O3/c1-2-17-7-6-12(19)18(14(17)21)9-10-4-3-5-11(8-10)13(20)16-15/h3-8H,2,9,15H2,1H3,(H,16,20)
InChIKeyXFVRQJFXNJUBOL-UHFFFAOYSA-N
XLogP-0.32
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide
CID 100793902
3-(pyrrol-1-ylmethyl)benzohydrazide
CID 100793873
3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzohydrazide
CID 63579248
5-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-2-methylfuran-3-carbohydrazide
CID 63810910
4-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]-5-methylthiophene-2-carbohydrazide
CID 80733693
3-[[[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]methyl]-N-ethylbenzamide
CID 112827568
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione
CID 113249610
3-[(4-oxopiperidin-1-yl)methyl]benzohydrazide
CID 63573220
3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63812375
3-(diethylaminomethyl)benzohydrazide
CID 63571195
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 55214615

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide (CID 63810746) is 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide is CCn1ccc(=O)n(Cc2cccc(C(=O)NN)c2)c1=O.
What is the InChIKey of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The InChIKey is XFVRQJFXNJUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-17-7-6-12(19)18(14(17)21)9-10-4-3-5-11(8-10)13(20)16-15/h3-8H,2,9,15H2,1H3,(H,16,20).
What are the key properties of 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide?
3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide has a molecular weight of 288.31 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 63810746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).