2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C14H14N4O3 — CID 135824188

IUPAC2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESC/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N4O3/c1-8-5-13(19)16-14(15-8)18-17-9(2)10-3-4-11-12(6-10)21-7-20-11/h3-6H,7H2,1-2H3,(H2,15,16,18,19)/b17-9-
InChIKeyGTYXANDXQHYWBS-MFOYZWKCSA-N
MW286.29 g/mol
LogP1.64
Rot. Bonds3

About 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135824188) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135824188
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESC/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N4O3/c1-8-5-13(19)16-14(15-8)18-17-9(2)10-3-4-11-12(6-10)21-7-20-11/h3-6H,7H2,1-2H3,(H2,15,16,18,19)/b17-9-
InChIKeyGTYXANDXQHYWBS-MFOYZWKCSA-N
XLogP1.64
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135465283
2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135435551
2-[(2Z)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824144
3-[(2Z)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847872
methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6210253
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369096
2-(2-butan-2-ylidenehydrazinyl)-4-methyl-1H-pyrimidin-6-one
CID 135521075
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
CID 17387798
2-[(2Z)-2-[1-(1,3-benzothiazol-2-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135739401
2-[(2Z)-2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135609452
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135824188) is 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is C/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GTYXANDXQHYWBS-MFOYZWKCSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-8-5-13(19)16-14(15-8)18-17-9(2)10-3-4-11-12(6-10)21-7-20-11/h3-6H,7H2,1-2H3,(H2,15,16,18,19)/b17-9-.
What are the key properties of 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 286.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135824188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).