N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide

C20H16IN5O3 — CID 136614970

About N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide (PubChem CID 136614970) has the molecular formula C20H16IN5O3 and a molecular weight of 501.28 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide
• PubChem CID: 136614970
• Molecular Formula: C20H16IN5O3
• Molecular Weight: 501.28 g/mol
• Exact Mass: 501.03
• IUPAC Name: N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide
• SMILES: Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccccc2I)[nH]c(=O)c1C
• InChI: InChI=1S/C20H16IN5O3/c1-11-12(2)22-20(24-18(11)27)26-17(10-15(25-26)16-8-5-9-29-16)23-19(28)13-6-3-4-7-14(13)21/h3-10H,1-2H3,(H,23,28)(H,22,24,27)
• InChIKey: RUTXYHNKCKEOIX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.28
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide?

The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide (CID 136614970) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide.

What is the SMILES notation for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide?

The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide is Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccccc2I)[nH]c(=O)c1C.

What is the InChIKey of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide?

The InChIKey is RUTXYHNKCKEOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN5O3/c1-11-12(2)22-20(24-18(11)27)26-17(10-15(25-26)16-8-5-9-29-16)23-19(28)13-6-3-4-7-14(13)21/h3-10H,1-2H3,(H,23,28)(H,22,24,27).

What are the key properties of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide?

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide has a molecular weight of 501.28 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide is sourced from PubChem (CID 136614970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).