3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea

C17H18N6O3 — CID 122573595

IUPAC3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea
SMILESCOCCNc1cc(NC(=O)N(C)c2cccc(C=O)n2)ncc1C#N
InChIInChI=1S/C17H18N6O3/c1-23(16-5-3-4-13(11-24)21-16)17(25)22-15-8-14(19-6-7-26-2)12(9-18)10-20-15/h3-5,8,10-11H,6-7H2,1-2H3,(H2,19,20,22,25)
InChIKeyLLKJNWLQWOLODU-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.89
Rot. Bonds7

About 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea

3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea (PubChem CID 122573595) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea.

Molecular Properties

Compound Name3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea
PubChem CID122573595
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea
SMILESCOCCNc1cc(NC(=O)N(C)c2cccc(C=O)n2)ncc1C#N
InChIInChI=1S/C17H18N6O3/c1-23(16-5-3-4-13(11-24)21-16)17(25)22-15-8-14(19-6-7-26-2)12(9-18)10-20-15/h3-5,8,10-11H,6-7H2,1-2H3,(H2,19,20,22,25)
InChIKeyLLKJNWLQWOLODU-UHFFFAOYSA-N
XLogP1.89
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea?
The IUPAC name of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea (CID 122573595) is 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea.
What is the SMILES notation for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea?
The canonical SMILES for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea is COCCNc1cc(NC(=O)N(C)c2cccc(C=O)n2)ncc1C#N.
What is the InChIKey of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea?
The InChIKey is LLKJNWLQWOLODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-23(16-5-3-4-13(11-24)21-16)17(25)22-15-8-14(19-6-7-26-2)12(9-18)10-20-15/h3-5,8,10-11H,6-7H2,1-2H3,(H2,19,20,22,25).
What are the key properties of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea?
3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea has a molecular weight of 354.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-(6-formyl-2-pyridinyl)-1-methylurea is sourced from PubChem (CID 122573595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).