4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine

C28H38N6O — CID 46229974

IUPAC4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine
SMILESCOc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C28H38N6O/c1-19-8-9-20(27(2,3)4)16-23(19)30-25-17-24(29)31-26(32-25)33-14-15-34(28(5,6)18-33)21-10-12-22(35-7)13-11-21/h8-13,16-17H,14-15,18H2,1-7H3,(H3,29,30,31,32)
InChIKeyGDEWOODTVBOLDT-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.52
Rot. Bonds5

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

4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine (PubChem CID 46229974) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine
PubChem CID46229974
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine
SMILESCOc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C28H38N6O/c1-19-8-9-20(27(2,3)4)16-23(19)30-25-17-24(29)31-26(32-25)33-14-15-34(28(5,6)18-33)21-10-12-22(35-7)13-11-21/h8-13,16-17H,14-15,18H2,1-7H3,(H3,29,30,31,32)
InChIKeyGDEWOODTVBOLDT-UHFFFAOYSA-N
XLogP5.52
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine (CID 46229974) is 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine is COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1.
What is the InChIKey of 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine?
The InChIKey is GDEWOODTVBOLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-19-8-9-20(27(2,3)4)16-23(19)30-25-17-24(29)31-26(32-25)33-14-15-34(28(5,6)18-33)21-10-12-22(35-7)13-11-21/h8-13,16-17H,14-15,18H2,1-7H3,(H3,29,30,31,32).
What are the key properties of 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine?
4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine has a molecular weight of 474.65 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 46229974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).