5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide

C20H19ClFN7O3 — CID 136502570

About 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide

5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide (PubChem CID 136502570) has the molecular formula C20H19ClFN7O3 and a molecular weight of 459.87 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
• PubChem CID: 136502570
• Molecular Formula: C20H19ClFN7O3
• Molecular Weight: 459.87 g/mol
• Exact Mass: 459.12
• IUPAC Name: 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
• SMILES: C[C@H](NC(=O)c1ncnc(NCCO)c1Cl)c1cc(-c2nc3ccc(CF)cc3[nH]2)no1
• InChI: InChI=1S/C20H19ClFN7O3/c1-10(26-20(31)17-16(21)19(23-4-5-30)25-9-24-17)15-7-14(29-32-15)18-27-12-3-2-11(8-22)6-13(12)28-18/h2-3,6-7,9-10,30H,4-5,8H2,1H3,(H,26,31)(H,27,28)(H,23,24,25)/t10-/m0/s1
• InChIKey: ZVRUOMMGRCHWES-JTQLQIEISA-N
• XLogP: 3.03
• TPSA: 141.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.87
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide?

The IUPAC name of 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide (CID 136502570) is 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide.

What is the SMILES notation for 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide?

The canonical SMILES for 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide is C[C@H](NC(=O)c1ncnc(NCCO)c1Cl)c1cc(-c2nc3ccc(CF)cc3[nH]2)no1.

What is the InChIKey of 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide?

The InChIKey is ZVRUOMMGRCHWES-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19ClFN7O3/c1-10(26-20(31)17-16(21)19(23-4-5-30)25-9-24-17)15-7-14(29-32-15)18-27-12-3-2-11(8-22)6-13(12)28-18/h2-3,6-7,9-10,30H,4-5,8H2,1H3,(H,26,31)(H,27,28)(H,23,24,25)/t10-/m0/s1.

What are the key properties of 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide?

5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide has a molecular weight of 459.87 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 136502570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).