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

C29H39N5O2 — CID 46229902

IUPACN-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1
InChIInChI=1S/C29H39N5O2/c1-20-9-10-21(28(2,3)4)17-24(20)30-25-18-26(36-8)32-27(31-25)33-15-16-34(29(5,6)19-33)22-11-13-23(35-7)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,30,31,32)
InChIKeyYRDXHFNSUHXCNJ-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.95
Rot. Bonds6

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

N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 46229902) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
PubChem CID46229902
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1
InChIInChI=1S/C29H39N5O2/c1-20-9-10-21(28(2,3)4)17-24(20)30-25-18-26(36-8)32-27(31-25)33-15-16-34(29(5,6)19-33)22-11-13-23(35-7)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,30,31,32)
InChIKeyYRDXHFNSUHXCNJ-UHFFFAOYSA-N
XLogP5.95
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.95
H-Bond Donors ≤ 51
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 N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (CID 46229902) is N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The InChIKey is YRDXHFNSUHXCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-20-9-10-21(28(2,3)4)17-24(20)30-25-18-26(36-8)32-27(31-25)33-15-16-34(29(5,6)19-33)22-11-13-23(35-7)14-12-22/h9-14,17-18H,15-16,19H2,1-8H3,(H,30,31,32).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 489.66 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 46229902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).