6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine

C24H38N4 — CID 5276810

IUPAC6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCc2ccccc2)cc(C(C)(C)C)n1
InChIInChI=1S/C24H38N4/c1-5-6-7-8-9-13-17-26-23-27-21(24(2,3)4)19-22(28-23)25-18-16-20-14-11-10-12-15-20/h10-12,14-15,19H,5-9,13,16-18H2,1-4H3,(H2,25,26,27,28)
InChIKeyTYUXDTKHBLJUAE-UHFFFAOYSA-N
MW382.60 g/mol
LogP6.20
Rot. Bonds12

About 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine

6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine (PubChem CID 5276810) has the molecular formula C24H38N4 and a molecular weight of 382.60 g/mol. Its IUPAC name is 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
PubChem CID5276810
Molecular FormulaC24H38N4
Molecular Weight382.60 g/mol
Exact Mass382.31
IUPAC Name6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCc2ccccc2)cc(C(C)(C)C)n1
InChIInChI=1S/C24H38N4/c1-5-6-7-8-9-13-17-26-23-27-21(24(2,3)4)19-22(28-23)25-18-16-20-14-11-10-12-15-20/h10-12,14-15,19H,5-9,13,16-18H2,1-4H3,(H2,25,26,27,28)
InChIKeyTYUXDTKHBLJUAE-UHFFFAOYSA-N
XLogP6.20
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine (CID 5276810) is 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine is CCCCCCCCNc1nc(NCCc2ccccc2)cc(C(C)(C)C)n1.
What is the InChIKey of 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The InChIKey is TYUXDTKHBLJUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4/c1-5-6-7-8-9-13-17-26-23-27-21(24(2,3)4)19-22(28-23)25-18-16-20-14-11-10-12-15-20/h10-12,14-15,19H,5-9,13,16-18H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine?
6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine has a molecular weight of 382.60 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-N-octyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 5276810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).