methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate

C30H39N5O3 — CID 46229868

About methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate

methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate (PubChem CID 46229868) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate
• PubChem CID: 46229868
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate
• SMILES: COC(=O)c1cc(Nc2cc(C(C)(C)C)ccc2C)nc(N2CCN(c3ccc(OC)cc3)C(C)(C)C2)n1
• InChI: InChI=1S/C30H39N5O3/c1-20-9-10-21(29(2,3)4)17-24(20)31-26-18-25(27(36)38-8)32-28(33-26)34-15-16-35(30(5,6)19-34)22-11-13-23(37-7)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,31,32,33)
• InChIKey: SDNJLWMNEJNXRB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.73
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 methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate?

The IUPAC name of methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate (CID 46229868) is methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate?

The canonical SMILES for methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(Nc2cc(C(C)(C)C)ccc2C)nc(N2CCN(c3ccc(OC)cc3)C(C)(C)C2)n1.

What is the InChIKey of methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate?

The InChIKey is SDNJLWMNEJNXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-20-9-10-21(29(2,3)4)17-24(20)31-26-18-25(27(36)38-8)32-28(33-26)34-15-16-35(30(5,6)19-34)22-11-13-23(37-7)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,31,32,33).

What are the key properties of methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate?

methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 517.67 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 46229868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).