tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate

C26H32N4O2 — CID 118143902

IUPACtert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(/N=C\c2cncnc2)c1
InChIInChI=1S/C26H32N4O2/c1-26(2,3)32-25(31)19-4-5-22(23(11-19)29-14-18-12-27-15-28-13-18)30-24-20-7-16-6-17(9-20)10-21(24)8-16/h4-5,11-17,20-21,24,30H,6-10H2,1-3H3/b29-14-
InChIKeyBVBSJLYBSIXNNX-NUJZUDFISA-N
MW432.57 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate

tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate (PubChem CID 118143902) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate
PubChem CID118143902
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Nametert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(/N=C\c2cncnc2)c1
InChIInChI=1S/C26H32N4O2/c1-26(2,3)32-25(31)19-4-5-22(23(11-19)29-14-18-12-27-15-28-13-18)30-24-20-7-16-6-17(9-20)10-21(24)8-16/h4-5,11-17,20-21,24,30H,6-10H2,1-3H3/b29-14-
InChIKeyBVBSJLYBSIXNNX-NUJZUDFISA-N
XLogP5.42
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate?
The IUPAC name of tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate (CID 118143902) is tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate.
What is the SMILES notation for tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate?
The canonical SMILES for tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate is CC(C)(C)OC(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(/N=C\c2cncnc2)c1.
What is the InChIKey of tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate?
The InChIKey is BVBSJLYBSIXNNX-NUJZUDFISA-N. The full InChI is InChI=1S/C26H32N4O2/c1-26(2,3)32-25(31)19-4-5-22(23(11-19)29-14-18-12-27-15-28-13-18)30-24-20-7-16-6-17(9-20)10-21(24)8-16/h4-5,11-17,20-21,24,30H,6-10H2,1-3H3/b29-14-.
What are the key properties of tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate?
tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate has a molecular weight of 432.57 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate is sourced from PubChem (CID 118143902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).