1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea

C15H25N7O — CID 2807736

IUPAC1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea
SMILESCCCCNC(=O)NNc1cc(N(C)C)c(C#N)c(N(C)C)n1
InChIInChI=1S/C15H25N7O/c1-6-7-8-17-15(23)20-19-13-9-12(21(2)3)11(10-16)14(18-13)22(4)5/h9H,6-8H2,1-5H3,(H,18,19)(H2,17,20,23)
InChIKeyPIYOQBZKNWQFDB-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.51
Rot. Bonds7

About 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea

1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea (PubChem CID 2807736) has the molecular formula C15H25N7O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea.

Molecular Properties

Compound Name1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea
PubChem CID2807736
Molecular FormulaC15H25N7O
Molecular Weight319.41 g/mol
Exact Mass319.21
IUPAC Name1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea
SMILESCCCCNC(=O)NNc1cc(N(C)C)c(C#N)c(N(C)C)n1
InChIInChI=1S/C15H25N7O/c1-6-7-8-17-15(23)20-19-13-9-12(21(2)3)11(10-16)14(18-13)22(4)5/h9H,6-8H2,1-5H3,(H,18,19)(H2,17,20,23)
InChIKeyPIYOQBZKNWQFDB-UHFFFAOYSA-N
XLogP1.51
TPSA96.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea?
The IUPAC name of 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea (CID 2807736) is 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea.
What is the SMILES notation for 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea?
The canonical SMILES for 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea is CCCCNC(=O)NNc1cc(N(C)C)c(C#N)c(N(C)C)n1.
What is the InChIKey of 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea?
The InChIKey is PIYOQBZKNWQFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O/c1-6-7-8-17-15(23)20-19-13-9-12(21(2)3)11(10-16)14(18-13)22(4)5/h9H,6-8H2,1-5H3,(H,18,19)(H2,17,20,23).
What are the key properties of 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea?
1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea has a molecular weight of 319.41 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]urea is sourced from PubChem (CID 2807736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).