1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea

C18H14Cl2FN5O — CID 164622072

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea
SMILESCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C18H14Cl2FN5O/c1-10-6-14(11-2-4-12(21)5-3-11)23-17(7-10)25-26-18(27)22-13-8-15(19)24-16(20)9-13/h2-9H,1H3,(H,23,25)(H2,22,24,26,27)
InChIKeyZIRKUBSFZITPEM-UHFFFAOYSA-N
MW406.25 g/mol
LogP5.05
Rot. Bonds4

About 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea (PubChem CID 164622072) has the molecular formula C18H14Cl2FN5O and a molecular weight of 406.25 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea
PubChem CID164622072
Molecular FormulaC18H14Cl2FN5O
Molecular Weight406.25 g/mol
Exact Mass405.06
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea
SMILESCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C18H14Cl2FN5O/c1-10-6-14(11-2-4-12(21)5-3-11)23-17(7-10)25-26-18(27)22-13-8-15(19)24-16(20)9-13/h2-9H,1H3,(H,23,25)(H2,22,24,26,27)
InChIKeyZIRKUBSFZITPEM-UHFFFAOYSA-N
XLogP5.05
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.25
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea (CID 164622072) is 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea is Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea?
The InChIKey is ZIRKUBSFZITPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN5O/c1-10-6-14(11-2-4-12(21)5-3-11)23-17(7-10)25-26-18(27)22-13-8-15(19)24-16(20)9-13/h2-9H,1H3,(H,23,25)(H2,22,24,26,27).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea has a molecular weight of 406.25 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[[6-(4-fluorophenyl)-4-methyl-2-pyridinyl]amino]urea is sourced from PubChem (CID 164622072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).