N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine

C30H41N5O3S — CID 46229829

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine (PubChem CID 46229829) has the molecular formula C30H41N5O3S and a molecular weight of 551.76 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine
• PubChem CID: 46229829
• Molecular Formula: C30H41N5O3S
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.29
• IUPAC Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine
• SMILES: COc1ccc(N2CCN(c3nc(CS(C)(=O)=O)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
• InChI: InChI=1S/C30H41N5O3S/c1-21-9-10-22(29(2,3)4)17-26(21)32-27-18-23(19-39(8,36)37)31-28(33-27)34-15-16-35(30(5,6)20-34)24-11-13-25(38-7)14-12-24/h9-14,17-18H,15-16,19-20H2,1-8H3,(H,31,32,33)
• InChIKey: USYBJPBHWUIFCE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine?

The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine (CID 46229829) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine.

What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine?

The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine is COc1ccc(N2CCN(c3nc(CS(C)(=O)=O)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1.

What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine?

The InChIKey is USYBJPBHWUIFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3S/c1-21-9-10-22(29(2,3)4)17-26(21)32-27-18-23(19-39(8,36)37)31-28(33-27)34-15-16-35(30(5,6)20-34)24-11-13-25(38-7)14-12-24/h9-14,17-18H,15-16,19-20H2,1-8H3,(H,31,32,33).

What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine?

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine has a molecular weight of 551.76 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 46229829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).