7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile

C19H20N4O2 — CID 67140783

IUPAC7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(NCCOC(C)C)cn3)oc12
InChIInChI=1S/C19H20N4O2/c1-12(2)24-7-6-21-15-4-5-16(22-11-15)19-23-17-9-14(10-20)8-13(3)18(17)25-19/h4-5,8-9,11-12,21H,6-7H2,1-3H3
InChIKeyAZOAPEJECCQVGU-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.91
Rot. Bonds6

About 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile

7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 67140783) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID67140783
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile
SMILESCc1cc(C#N)cc2nc(-c3ccc(NCCOC(C)C)cn3)oc12
InChIInChI=1S/C19H20N4O2/c1-12(2)24-7-6-21-15-4-5-16(22-11-15)19-23-17-9-14(10-20)8-13(3)18(17)25-19/h4-5,8-9,11-12,21H,6-7H2,1-3H3
InChIKeyAZOAPEJECCQVGU-UHFFFAOYSA-N
XLogP3.91
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile (CID 67140783) is 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile is Cc1cc(C#N)cc2nc(-c3ccc(NCCOC(C)C)cn3)oc12.
What is the InChIKey of 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is AZOAPEJECCQVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12(2)24-7-6-21-15-4-5-16(22-11-15)19-23-17-9-14(10-20)8-13(3)18(17)25-19/h4-5,8-9,11-12,21H,6-7H2,1-3H3.
What are the key properties of 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile?
7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[5-(2-propan-2-yloxyethylamino)-2-pyridinyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 67140783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).