4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile

C18H20N4O5 — CID 4616611

IUPAC4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile
SMILESCOc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C18H20N4O5/c1-10-13(8-19)18(21-11(2)16(10)22(23)24)20-9-12-6-14(25-3)17(27-5)15(7-12)26-4/h6-7H,9H2,1-5H3,(H,20,21)
InChIKeyCKVUZGKUMWKSFR-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.12
Rot. Bonds7

About 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile

4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile (PubChem CID 4616611) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile
PubChem CID4616611
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile
SMILESCOc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C18H20N4O5/c1-10-13(8-19)18(21-11(2)16(10)22(23)24)20-9-12-6-14(25-3)17(27-5)15(7-12)26-4/h6-7H,9H2,1-5H3,(H,20,21)
InChIKeyCKVUZGKUMWKSFR-UHFFFAOYSA-N
XLogP3.12
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile (CID 4616611) is 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile is COc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile?
The InChIKey is CKVUZGKUMWKSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-10-13(8-19)18(21-11(2)16(10)22(23)24)20-9-12-6-14(25-3)17(27-5)15(7-12)26-4/h6-7H,9H2,1-5H3,(H,20,21).
What are the key properties of 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile?
4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile has a molecular weight of 372.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-nitro-2-[(3,4,5-trimethoxyphenyl)methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 4616611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).