ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate

C24H30N4O2 — CID 71767964

IUPACethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C24H30N4O2/c1-2-30-23(29)19-3-4-21(22(10-19)26-14-20-5-6-25-15-27-20)28-24-11-16-7-17(12-24)9-18(8-16)13-24/h3-6,10,15-18,26,28H,2,7-9,11-14H2,1H3
InChIKeyAEHLSOUPJJRYQF-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.65
Rot. Bonds7

About ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate

ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 71767964) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID71767964
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Nameethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C24H30N4O2/c1-2-30-23(29)19-3-4-21(22(10-19)26-14-20-5-6-25-15-27-20)28-24-11-16-7-17(12-24)9-18(8-16)13-24/h3-6,10,15-18,26,28H,2,7-9,11-14H2,1H3
InChIKeyAEHLSOUPJJRYQF-UHFFFAOYSA-N
XLogP4.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate (CID 71767964) is ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate is CCOC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is AEHLSOUPJJRYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-2-30-23(29)19-3-4-21(22(10-19)26-14-20-5-6-25-15-27-20)28-24-11-16-7-17(12-24)9-18(8-16)13-24/h3-6,10,15-18,26,28H,2,7-9,11-14H2,1H3.
What are the key properties of ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate?
ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate has a molecular weight of 406.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 71767964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).