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

C18H18ClN5O — CID 135576675

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

2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135576675) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
• PubChem CID: 135576675
• Molecular Formula: C18H18ClN5O
• Molecular Weight: 355.83 g/mol
• Exact Mass: 355.12
• IUPAC Name: 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
• SMILES: Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)n1
• InChI: InChI=1S/C18H18ClN5O/c1-11-8-17(25)22-18(21-11)23-20-10-14-9-12(2)24(13(14)3)16-7-5-4-6-15(16)19/h4-10H,1-3H3,(H2,21,22,23,25)/b20-10+
• InChIKey: WQCXODZOHOGTLZ-KEBDBYFISA-N
• XLogP: 3.59
• TPSA: 75.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.83
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?

The IUPAC name of 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135576675) is 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)n1.

What is the InChIKey of 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?

The InChIKey is WQCXODZOHOGTLZ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-11-8-17(25)22-18(21-11)23-20-10-14-9-12(2)24(13(14)3)16-7-5-4-6-15(16)19/h4-10H,1-3H3,(H2,21,22,23,25)/b20-10+.

What are the key properties of 2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?

2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 355.83 g/mol, XLogP of 3.59, 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-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135576675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).