2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine

C18H21N5O — CID 170305584

IUPAC2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine
SMILESCc1noc(-c2cnc(NCc3ccccc3)cc2NC(C)C)n1
InChIInChI=1S/C18H21N5O/c1-12(2)21-16-9-17(19-10-14-7-5-4-6-8-14)20-11-15(16)18-22-13(3)23-24-18/h4-9,11-12H,10H2,1-3H3,(H2,19,20,21)
InChIKeyKQDLZTGDBOMWBB-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.87
Rot. Bonds6

About 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine

2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine (PubChem CID 170305584) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine
PubChem CID170305584
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine
SMILESCc1noc(-c2cnc(NCc3ccccc3)cc2NC(C)C)n1
InChIInChI=1S/C18H21N5O/c1-12(2)21-16-9-17(19-10-14-7-5-4-6-8-14)20-11-15(16)18-22-13(3)23-24-18/h4-9,11-12H,10H2,1-3H3,(H2,19,20,21)
InChIKeyKQDLZTGDBOMWBB-UHFFFAOYSA-N
XLogP3.87
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine?
The IUPAC name of 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine (CID 170305584) is 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine is Cc1noc(-c2cnc(NCc3ccccc3)cc2NC(C)C)n1.
What is the InChIKey of 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine?
The InChIKey is KQDLZTGDBOMWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12(2)21-16-9-17(19-10-14-7-5-4-6-8-14)20-11-15(16)18-22-13(3)23-24-18/h4-9,11-12H,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine?
2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine has a molecular weight of 323.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-propan-2-ylpyridine-2,4-diamine is sourced from PubChem (CID 170305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).