[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C22H31N7O2 — CID 122333864

About [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 122333864) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
• PubChem CID: 122333864
• Molecular Formula: C22H31N7O2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.25
• IUPAC Name: [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
• SMILES: Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3noc4c3CCCC4)CC2)n1
• InChI: InChI=1S/C22H31N7O2/c1-16-15-19(27-9-7-26(2)8-10-27)24-22(23-16)29-13-11-28(12-14-29)21(30)20-17-5-3-4-6-18(17)31-25-20/h15H,3-14H2,1-2H3
• InChIKey: VJOLTXQAPQIMJC-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 81.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The IUPAC name of [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 122333864) is [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

What is the SMILES notation for [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The canonical SMILES for [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3noc4c3CCCC4)CC2)n1.

What is the InChIKey of [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The InChIKey is VJOLTXQAPQIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-16-15-19(27-9-7-26(2)8-10-27)24-22(23-16)29-13-11-28(12-14-29)21(30)20-17-5-3-4-6-18(17)31-25-20/h15H,3-14H2,1-2H3.

What are the key properties of [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 425.54 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 122333864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).