N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide

C15H13N5O4 — CID 13381290

IUPACN'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide
SMILESCC(=O)NNc1nc(-c2ccc3c(c2)OCO3)c(C#N)c(=O)n1C
InChIInChI=1S/C15H13N5O4/c1-8(21)18-19-15-17-13(10(6-16)14(22)20(15)2)9-3-4-11-12(5-9)24-7-23-11/h3-5H,7H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyIDYADWSYSKAPJS-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.51
Rot. Bonds3

About N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide

N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide (PubChem CID 13381290) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide
PubChem CID13381290
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC NameN'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide
SMILESCC(=O)NNc1nc(-c2ccc3c(c2)OCO3)c(C#N)c(=O)n1C
InChIInChI=1S/C15H13N5O4/c1-8(21)18-19-15-17-13(10(6-16)14(22)20(15)2)9-3-4-11-12(5-9)24-7-23-11/h3-5H,7H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyIDYADWSYSKAPJS-UHFFFAOYSA-N
XLogP0.51
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

14-(1,3-benzodioxol-5-yl)-12-oxo-17-thia-2,9,11,15-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,13,15-heptaene-13-carbonitrile
CID 25112791
7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 20786963
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540
2-amino-6-(1,3-benzodioxol-5-yl)-4-(1,3-dimethylpyrazol-4-yl)-5-methylpyridine-3-carbonitrile
CID 56866597
1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 95920264
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2-morpholin-4-ylethylamino)pyrimidine-5-carbonitrile
CID 18507421
2-[[3-chloro-2-(4-hydroxyphenyl)-4-oxoazetidin-1-yl]amino]-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 10874142
6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 13381269
2-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonitrile
CID 116854104
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987
7-(1,3-benzodioxol-5-yl)-3-methyl-1-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2098047

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide?
The IUPAC name of N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide (CID 13381290) is N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide.
What is the SMILES notation for N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide?
The canonical SMILES for N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide is CC(=O)NNc1nc(-c2ccc3c(c2)OCO3)c(C#N)c(=O)n1C.
What is the InChIKey of N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide?
The InChIKey is IDYADWSYSKAPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-8(21)18-19-15-17-13(10(6-16)14(22)20(15)2)9-3-4-11-12(5-9)24-7-23-11/h3-5H,7H2,1-2H3,(H,17,19)(H,18,21).
What are the key properties of N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide?
N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide has a molecular weight of 327.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,3-benzodioxol-5-yl)-5-cyano-1-methyl-6-oxopyrimidin-2-yl]acetohydrazide is sourced from PubChem (CID 13381290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).