N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide

C21H17F2N5O3 — CID 136615097

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

N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide (PubChem CID 136615097) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide
• PubChem CID: 136615097
• Molecular Formula: C21H17F2N5O3
• Molecular Weight: 425.40 g/mol
• Exact Mass: 425.13
• IUPAC Name: N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide
• SMILES: CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)c2c(F)cccc2F)[nH]c1=O
• InChI: InChI=1S/C21H17F2N5O3/c1-3-12-11(2)24-21(26-19(12)29)28-17(10-15(27-28)16-8-5-9-31-16)25-20(30)18-13(22)6-4-7-14(18)23/h4-10H,3H2,1-2H3,(H,25,30)(H,24,26,29)
• InChIKey: UEORUCCIUSMMFK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.40
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide (CID 136615097) is N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide.

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

The canonical SMILES for N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide is CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)c2c(F)cccc2F)[nH]c1=O.

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

The InChIKey is UEORUCCIUSMMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c1-3-12-11(2)24-21(26-19(12)29)28-17(10-15(27-28)16-8-5-9-31-16)25-20(30)18-13(22)6-4-7-14(18)23/h4-10H,3H2,1-2H3,(H,25,30)(H,24,26,29).

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

N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide has a molecular weight of 425.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 136615097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).