1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea

C17H19Cl2FN4O — CID 112831895

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESCC(NC(=O)NCCCNc1ccccn1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2FN4O/c1-11(12-9-15(20)14(19)10-13(12)18)24-17(25)23-8-4-7-22-16-5-2-3-6-21-16/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyJWUNPWXVICHINF-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.39
Rot. Bonds7

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea (PubChem CID 112831895) has the molecular formula C17H19Cl2FN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea
PubChem CID112831895
Molecular FormulaC17H19Cl2FN4O
Molecular Weight385.27 g/mol
Exact Mass384.09
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESCC(NC(=O)NCCCNc1ccccn1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2FN4O/c1-11(12-9-15(20)14(19)10-13(12)18)24-17(25)23-8-4-7-22-16-5-2-3-6-21-16/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyJWUNPWXVICHINF-UHFFFAOYSA-N
XLogP4.39
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea (CID 112831895) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea is CC(NC(=O)NCCCNc1ccccn1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea?
The InChIKey is JWUNPWXVICHINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2FN4O/c1-11(12-9-15(20)14(19)10-13(12)18)24-17(25)23-8-4-7-22-16-5-2-3-6-21-16/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)(H2,23,24,25).
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea has a molecular weight of 385.27 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea is sourced from PubChem (CID 112831895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).