3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea

C11H17ClFN5O — CID 103553391

IUPAC3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C11H17ClFN5O/c1-18(2)11(19)17-4-3-16-10-7(15)5-6(14)8(12)9(10)13/h5,16H,3-4,14-15H2,1-2H3,(H,17,19)
InChIKeyZZTVSCWRPQTVEH-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.33
Rot. Bonds4

About 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea

3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea (PubChem CID 103553391) has the molecular formula C11H17ClFN5O and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
PubChem CID103553391
Molecular FormulaC11H17ClFN5O
Molecular Weight289.74 g/mol
Exact Mass289.11
IUPAC Name3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C11H17ClFN5O/c1-18(2)11(19)17-4-3-16-10-7(15)5-6(14)8(12)9(10)13/h5,16H,3-4,14-15H2,1-2H3,(H,17,19)
InChIKeyZZTVSCWRPQTVEH-UHFFFAOYSA-N
XLogP1.33
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-N-[2-[ethyl(methyl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103553047
3-[2-[(3-amino-5-chloro-4-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 114285886
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
3-(4,6-diamino-3-chloro-2-fluoroanilino)-3-methylbutanamide
CID 106095656
2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103553561
3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
CID 104613081
5-chloro-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552522
3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 114380073
3-[2-[(5-amino-4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108751
N-cyclopropyl-2-(4,6-diamino-3-chloro-2-fluoroanilino)acetamide
CID 103552696
1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol
CID 106284341
3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83116888

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea (CID 103553391) is 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The InChIKey is ZZTVSCWRPQTVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN5O/c1-18(2)11(19)17-4-3-16-10-7(15)5-6(14)8(12)9(10)13/h5,16H,3-4,14-15H2,1-2H3,(H,17,19).
What are the key properties of 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea?
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea has a molecular weight of 289.74 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 103553391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).