N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide

C25H28N6O2 — CID 67344379

IUPACN-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccc(-c2nnc(C34CC5CC(CC(NC(=O)c6ccnc(C)n6)(C5)C3)C4)o2)cn1
InChIInChI=1S/C25H28N6O2/c1-3-19-5-4-18(13-27-19)22-30-31-23(33-22)24-9-16-8-17(10-24)12-25(11-16,14-24)29-21(32)20-6-7-26-15(2)28-20/h4-7,13,16-17H,3,8-12,14H2,1-2H3,(H,29,32)
InChIKeyUFYIIXUNACQVLC-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.81
Rot. Bonds5

About N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide

N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 67344379) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide
PubChem CID67344379
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccc(-c2nnc(C34CC5CC(CC(NC(=O)c6ccnc(C)n6)(C5)C3)C4)o2)cn1
InChIInChI=1S/C25H28N6O2/c1-3-19-5-4-18(13-27-19)22-30-31-23(33-22)24-9-16-8-17(10-24)12-25(11-16,14-24)29-21(32)20-6-7-26-15(2)28-20/h4-7,13,16-17H,3,8-12,14H2,1-2H3,(H,29,32)
InChIKeyUFYIIXUNACQVLC-UHFFFAOYSA-N
XLogP3.81
TPSA106.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide (CID 67344379) is N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide is CCc1ccc(-c2nnc(C34CC5CC(CC(NC(=O)c6ccnc(C)n6)(C5)C3)C4)o2)cn1.
What is the InChIKey of N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is UFYIIXUNACQVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-3-19-5-4-18(13-27-19)22-30-31-23(33-22)24-9-16-8-17(10-24)12-25(11-16,14-24)29-21(32)20-6-7-26-15(2)28-20/h4-7,13,16-17H,3,8-12,14H2,1-2H3,(H,29,32).
What are the key properties of N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide?
N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-adamantyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 67344379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).