2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine

C30H33N5O — CID 46229783

IUPAC2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(Nc4cc(-c5ccccc5)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C30H33N5O/c1-22-10-11-24(23-8-6-5-7-9-23)20-27(22)32-28-16-17-31-29(33-28)34-18-19-35(30(2,3)21-34)25-12-14-26(36-4)15-13-25/h5-17,20H,18-19,21H2,1-4H3,(H,31,32,33)
InChIKeyIIMRPLRPRGUCPX-UHFFFAOYSA-N
MW479.63 g/mol
LogP6.31
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine

2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine (PubChem CID 46229783) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine
PubChem CID46229783
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(Nc4cc(-c5ccccc5)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C30H33N5O/c1-22-10-11-24(23-8-6-5-7-9-23)20-27(22)32-28-16-17-31-29(33-28)34-18-19-35(30(2,3)21-34)25-12-14-26(36-4)15-13-25/h5-17,20H,18-19,21H2,1-4H3,(H,31,32,33)
InChIKeyIIMRPLRPRGUCPX-UHFFFAOYSA-N
XLogP6.31
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine (CID 46229783) is 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine is COc1ccc(N2CCN(c3nccc(Nc4cc(-c5ccccc5)ccc4C)n3)CC2(C)C)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine?
The InChIKey is IIMRPLRPRGUCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-22-10-11-24(23-8-6-5-7-9-23)20-27(22)32-28-16-17-31-29(33-28)34-18-19-35(30(2,3)21-34)25-12-14-26(36-4)15-13-25/h5-17,20H,18-19,21H2,1-4H3,(H,31,32,33).
What are the key properties of 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine?
2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine has a molecular weight of 479.63 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(2-methyl-5-phenylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 46229783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).