1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one

C26H31N5O — CID 122348431

About 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one

1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 122348431) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
• PubChem CID: 122348431
• Molecular Formula: C26H31N5O
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.25
• IUPAC Name: 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
• SMILES: Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)CCc4cccc(C)c4)CC3)n2)cc1
• InChI: InChI=1S/C26H31N5O/c1-19-7-10-23(11-8-19)28-26-27-21(3)18-24(29-26)30-13-15-31(16-14-30)25(32)12-9-22-6-4-5-20(2)17-22/h4-8,10-11,17-18H,9,12-16H2,1-3H3,(H,27,28,29)
• InChIKey: OVEVESVFQIQTFA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one?

The IUPAC name of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one (CID 122348431) is 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one.

What is the SMILES notation for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one?

The canonical SMILES for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)CCc4cccc(C)c4)CC3)n2)cc1.

What is the InChIKey of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one?

The InChIKey is OVEVESVFQIQTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-19-7-10-23(11-8-19)28-26-27-21(3)18-24(29-26)30-13-15-31(16-14-30)25(32)12-9-22-6-4-5-20(2)17-22/h4-8,10-11,17-18H,9,12-16H2,1-3H3,(H,27,28,29).

What are the key properties of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one?

1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 429.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 122348431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).