3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile

C18H15N5O3 — CID 58602962

IUPAC3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile
SMILESCN(/N=C/c1ccc(-c2cccc(C#N)c2)o1)c1cc(=O)n(C)c(=O)[nH]1
InChIInChI=1S/C18H15N5O3/c1-22-17(24)9-16(21-18(22)25)23(2)20-11-14-6-7-15(26-14)13-5-3-4-12(8-13)10-19/h3-9,11H,1-2H3,(H,21,25)/b20-11+
InChIKeyJOSHELCQVNAUJO-RGVLZGJSSA-N
MW349.35 g/mol
LogP1.68
Rot. Bonds4

About 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile

3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 58602962) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile
PubChem CID58602962
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile
SMILESCN(/N=C/c1ccc(-c2cccc(C#N)c2)o1)c1cc(=O)n(C)c(=O)[nH]1
InChIInChI=1S/C18H15N5O3/c1-22-17(24)9-16(21-18(22)25)23(2)20-11-14-6-7-15(26-14)13-5-3-4-12(8-13)10-19/h3-9,11H,1-2H3,(H,21,25)/b20-11+
InChIKeyJOSHELCQVNAUJO-RGVLZGJSSA-N
XLogP1.68
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione
CID 58603033
3-methyl-6-[methyl-[(Z)-pyridin-4-ylmethylideneamino]amino]-1H-pyrimidine-2,4-dione
CID 6110419
3-[3-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)methyl]phenyl]benzonitrile
CID 90908861
3-methyl-6-[methyl-[(2,3,4-trimethoxyphenyl)methylideneamino]amino]-1H-pyrimidine-2,4-dione
CID 4024212
3-(5-methylfuran-2-yl)benzonitrile
CID 4058362
3-[[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]methyl]benzonitrile
CID 24734425
[6-(3-cyanophenyl)-2,2-dimethyl-3H-chromen-4-ylidene]cyanamide
CID 143944584
3-(5-methyl-2-oxo-1H-imidazol-3-yl)benzonitrile
CID 81445342
4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile
CID 126030047
4-(3-cyanophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584520
6-[ethyl-(2-phenylethylideneamino)amino]-3-methyl-1H-pyrimidine-2,4-dione
CID 3459793
3-(furan-2-yl)benzonitrile
CID 4163731

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile (CID 58602962) is 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile is CN(/N=C/c1ccc(-c2cccc(C#N)c2)o1)c1cc(=O)n(C)c(=O)[nH]1.
What is the InChIKey of 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is JOSHELCQVNAUJO-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-22-17(24)9-16(21-18(22)25)23(2)20-11-14-6-7-15(26-14)13-5-3-4-12(8-13)10-19/h3-9,11H,1-2H3,(H,21,25)/b20-11+.
What are the key properties of 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile?
3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 349.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[methyl-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)hydrazinylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 58602962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).