N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C24H24F2N4O3 — CID 135994918

About N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 135994918) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
• PubChem CID: 135994918
• Molecular Formula: C24H24F2N4O3
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.18
• IUPAC Name: N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
• SMILES: CCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)c2)n1
• InChI: InChI=1S/C24H24F2N4O3/c1-4-15-12-19(31)29-22(27-15)14-7-5-8-16(11-14)28-24(33)21(13(2)3)30-23(32)20-17(25)9-6-10-18(20)26/h5-13,21H,4H2,1-3H3,(H,28,33)(H,30,32)(H,27,29,31)/t21-/m0/s1
• InChIKey: KJBMKBVJHVSWGR-NRFANRHFSA-N
• XLogP: 3.67
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 135994918) is N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

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

The canonical SMILES for N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)c2)n1.

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

The InChIKey is KJBMKBVJHVSWGR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-4-15-12-19(31)29-22(27-15)14-7-5-8-16(11-14)28-24(33)21(13(2)3)30-23(32)20-17(25)9-6-10-18(20)26/h5-13,21H,4H2,1-3H3,(H,28,33)(H,30,32)(H,27,29,31)/t21-/m0/s1.

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

N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 454.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 135994918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).