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

C24H28N6O2 — CID 122348469

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

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 122348469) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
• PubChem CID: 122348469
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
• SMILES: Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4noc5c4CCCC5)CC3)n2)cc1
• InChI: InChI=1S/C24H28N6O2/c1-16-7-9-18(10-8-16)26-24-25-17(2)15-21(27-24)29-11-13-30(14-12-29)23(31)22-19-5-3-4-6-20(19)32-28-22/h7-10,15H,3-6,11-14H2,1-2H3,(H,25,26,27)
• InChIKey: PIPKFKFQSVSXHP-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 122348469) is [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

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

The canonical SMILES for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4noc5c4CCCC5)CC3)n2)cc1.

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

The InChIKey is PIPKFKFQSVSXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16-7-9-18(10-8-16)26-24-25-17(2)15-21(27-24)29-11-13-30(14-12-29)23(31)22-19-5-3-4-6-20(19)32-28-22/h7-10,15H,3-6,11-14H2,1-2H3,(H,25,26,27).

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

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 432.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 122348469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).