1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea

C19H20FN7O — CID 42111732

IUPAC1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
SMILESCc1cccc(Nc2ccc(NCCNC(=O)Nc3ccc(F)cc3)nn2)n1
InChIInChI=1S/C19H20FN7O/c1-13-3-2-4-17(23-13)25-18-10-9-16(26-27-18)21-11-12-22-19(28)24-15-7-5-14(20)6-8-15/h2-10H,11-12H2,1H3,(H,21,26)(H2,22,24,28)(H,23,25,27)
InChIKeyQQWVHFAZQKISAT-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.30
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea

1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea (PubChem CID 42111732) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
PubChem CID42111732
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
SMILESCc1cccc(Nc2ccc(NCCNC(=O)Nc3ccc(F)cc3)nn2)n1
InChIInChI=1S/C19H20FN7O/c1-13-3-2-4-17(23-13)25-18-10-9-16(26-27-18)21-11-12-22-19(28)24-15-7-5-14(20)6-8-15/h2-10H,11-12H2,1H3,(H,21,26)(H2,22,24,28)(H,23,25,27)
InChIKeyQQWVHFAZQKISAT-UHFFFAOYSA-N
XLogP3.30
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.30
H-Bond Donors ≤ 54
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-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea (CID 42111732) is 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea is Cc1cccc(Nc2ccc(NCCNC(=O)Nc3ccc(F)cc3)nn2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is QQWVHFAZQKISAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-13-3-2-4-17(23-13)25-18-10-9-16(26-27-18)21-11-12-22-19(28)24-15-7-5-14(20)6-8-15/h2-10H,11-12H2,1H3,(H,21,26)(H2,22,24,28)(H,23,25,27).
What are the key properties of 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea?
1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 381.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 42111732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).