1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C20H22N4O2 — CID 172640949

IUPAC1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(OCCCCn2c(C)cc(C)c(C#N)c2=O)n1
InChIInChI=1S/C20H22N4O2/c1-13-9-15(3)23-19(17(13)11-21)26-8-6-5-7-24-16(4)10-14(2)18(12-22)20(24)25/h9-10H,5-8H2,1-4H3
InChIKeyNNCKBZHAKDHBAV-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.08
Rot. Bonds6

About 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 172640949) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID172640949
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(OCCCCn2c(C)cc(C)c(C#N)c2=O)n1
InChIInChI=1S/C20H22N4O2/c1-13-9-15(3)23-19(17(13)11-21)26-8-6-5-7-24-16(4)10-14(2)18(12-22)20(24)25/h9-10H,5-8H2,1-4H3
InChIKeyNNCKBZHAKDHBAV-UHFFFAOYSA-N
XLogP3.08
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 172640949) is 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(OCCCCn2c(C)cc(C)c(C#N)c2=O)n1.
What is the InChIKey of 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is NNCKBZHAKDHBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-9-15(3)23-19(17(13)11-21)26-8-6-5-7-24-16(4)10-14(2)18(12-22)20(24)25/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 172640949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).