5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C20H21N7O4S — CID 122345585

About 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 122345585) has the molecular formula C20H21N7O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
• PubChem CID: 122345585
• Molecular Formula: C20H21N7O4S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.14
• IUPAC Name: 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
• SMILES: Cc1ncn(-c2cc(N3CCN(S(=O)(=O)c4ccc5oc(=O)[nH]c5c4)CC3)ncn2)c1C
• InChI: InChI=1S/C20H21N7O4S/c1-13-14(2)27(12-23-13)19-10-18(21-11-22-19)25-5-7-26(8-6-25)32(29,30)15-3-4-17-16(9-15)24-20(28)31-17/h3-4,9-12H,5-8H2,1-2H3,(H,24,28)
• InChIKey: VCQLABMMTMURFP-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 130.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 122345585) is 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is Cc1ncn(-c2cc(N3CCN(S(=O)(=O)c4ccc5oc(=O)[nH]c5c4)CC3)ncn2)c1C.

What is the InChIKey of 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?

The InChIKey is VCQLABMMTMURFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4S/c1-13-14(2)27(12-23-13)19-10-18(21-11-22-19)25-5-7-26(8-6-25)32(29,30)15-3-4-17-16(9-15)24-20(28)31-17/h3-4,9-12H,5-8H2,1-2H3,(H,24,28).

What are the key properties of 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?

5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 455.50 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 122345585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).