2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C20H23N5O — CID 135576683

IUPAC2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)n1
InChIInChI=1S/C20H23N5O/c1-12-6-7-18(8-13(12)2)25-15(4)10-17(16(25)5)11-21-24-20-22-14(3)9-19(26)23-20/h6-11H,1-5H3,(H2,22,23,24,26)/b21-11+
InChIKeyOHZYLYSBRFGROJ-SRZZPIQSSA-N
MW349.44 g/mol
LogP3.55
Rot. Bonds4

About 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135576683) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135576683
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)n1
InChIInChI=1S/C20H23N5O/c1-12-6-7-18(8-13(12)2)25-15(4)10-17(16(25)5)11-21-24-20-22-14(3)9-19(26)23-20/h6-11H,1-5H3,(H2,22,23,24,26)/b21-11+
InChIKeyOHZYLYSBRFGROJ-SRZZPIQSSA-N
XLogP3.55
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135469405
2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135421727
[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878182
2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824191
2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135460312
4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135520022
4-methyl-2-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135483293
4-methyl-2-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135457178
4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135454398
2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135693146
2-[2-[(5-bromothiophen-2-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135495945
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135509497

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135576683) is 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)n1.
What is the InChIKey of 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is OHZYLYSBRFGROJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H23N5O/c1-12-6-7-18(8-13(12)2)25-15(4)10-17(16(25)5)11-21-24-20-22-14(3)9-19(26)23-20/h6-11H,1-5H3,(H2,22,23,24,26)/b21-11+.
What are the key properties of 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 349.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135576683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).