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

C28H37N5O — CID 46229738

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C28H37N5O/c1-20-8-9-21(27(2,3)4)18-24(20)30-25-14-15-29-26(31-25)32-16-17-33(28(5,6)19-32)22-10-12-23(34-7)13-11-22/h8-15,18H,16-17,19H2,1-7H3,(H,29,30,31)
InChIKeyIKMIBOYNXZGHRL-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.94
Rot. Bonds5

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 46229738) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
PubChem CID46229738
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C28H37N5O/c1-20-8-9-21(27(2,3)4)18-24(20)30-25-14-15-29-26(31-25)32-16-17-33(28(5,6)19-32)22-10-12-23(34-7)13-11-22/h8-15,18H,16-17,19H2,1-7H3,(H,29,30,31)
InChIKeyIKMIBOYNXZGHRL-UHFFFAOYSA-N
XLogP5.94
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.94
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 N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (CID 46229738) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is COc1ccc(N2CCN(c3nccc(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]pyrimidin-4-amine?
The InChIKey is IKMIBOYNXZGHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-20-8-9-21(27(2,3)4)18-24(20)30-25-14-15-29-26(31-25)32-16-17-33(28(5,6)19-32)22-10-12-23(34-7)13-11-22/h8-15,18H,16-17,19H2,1-7H3,(H,29,30,31).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 459.64 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyrimidin-4-amine is sourced from PubChem (CID 46229738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).