6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

C19H24N6O2 — CID 167504136

About 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (PubChem CID 167504136) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.

Molecular Properties

• Compound Name: 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
• PubChem CID: 167504136
• Molecular Formula: C19H24N6O2
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.20
• IUPAC Name: 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
• SMILES: Cc1nc2cc(O)c(-c3ncc(N4CC[C@H](NC(C)(C)C)C4)nn3)cc2o1
• InChI: InChI=1S/C19H24N6O2/c1-11-21-14-8-15(26)13(7-16(14)27-11)18-20-9-17(23-24-18)25-6-5-12(10-25)22-19(2,3)4/h7-9,12,22,26H,5-6,10H2,1-4H3/t12-/m0/s1
• InChIKey: IVWOINLVIMKSNA-LBPRGKRZSA-N
• XLogP: 2.66
• TPSA: 100.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?

The IUPAC name of 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (CID 167504136) is 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.

What is the SMILES notation for 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?

The canonical SMILES for 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is Cc1nc2cc(O)c(-c3ncc(N4CC[C@H](NC(C)(C)C)C4)nn3)cc2o1.

What is the InChIKey of 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?

The InChIKey is IVWOINLVIMKSNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-11-21-14-8-15(26)13(7-16(14)27-11)18-20-9-17(23-24-18)25-6-5-12(10-25)22-19(2,3)4/h7-9,12,22,26H,5-6,10H2,1-4H3/t12-/m0/s1.

What are the key properties of 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?

6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol has a molecular weight of 368.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 167504136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).