3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C22H27N7O3 — CID 122343474

About 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 122343474) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 122343474
• Molecular Formula: C22H27N7O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.22
• IUPAC Name: 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: CN1CCN(c2cc(N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)ncn2)CC1
• InChI: InChI=1S/C22H27N7O3/c1-25-6-8-26(9-7-25)19-14-20(24-16-23-19)27-10-12-28(13-11-27)21(30)15-29-17-4-2-3-5-18(17)32-22(29)31/h2-5,14,16H,6-13,15H2,1H3
• InChIKey: CPFHXVYIRSNHNU-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 90.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 122343474) is 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is CN1CCN(c2cc(N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)ncn2)CC1.

What is the InChIKey of 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is CPFHXVYIRSNHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-25-6-8-26(9-7-25)19-14-20(24-16-23-19)27-10-12-28(13-11-27)21(30)15-29-17-4-2-3-5-18(17)32-22(29)31/h2-5,14,16H,6-13,15H2,1H3.

What are the key properties of 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 437.50 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 122343474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).