3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea

C10H13ClFN3O — CID 115192854

IUPAC3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea
SMILESCc1cc(Cl)c(CN(C)C(=O)NN)cc1F
InChIInChI=1S/C10H13ClFN3O/c1-6-3-8(11)7(4-9(6)12)5-15(2)10(16)14-13/h3-4H,5,13H2,1-2H3,(H,14,16)
InChIKeyPGURCYUUQLSQHA-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.80
Rot. Bonds2

About 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea

3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea (PubChem CID 115192854) has the molecular formula C10H13ClFN3O and a molecular weight of 245.69 g/mol. Its IUPAC name is 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea
PubChem CID115192854
Molecular FormulaC10H13ClFN3O
Molecular Weight245.69 g/mol
Exact Mass245.07
IUPAC Name3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea
SMILESCc1cc(Cl)c(CN(C)C(=O)NN)cc1F
InChIInChI=1S/C10H13ClFN3O/c1-6-3-8(11)7(4-9(6)12)5-15(2)10(16)14-13/h3-4H,5,13H2,1-2H3,(H,14,16)
InChIKeyPGURCYUUQLSQHA-UHFFFAOYSA-N
XLogP1.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(2-chloro-5-fluoro-4-methylphenyl)ethyl]-N-methylacetamide
CID 115151796
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
(2-chloro-5-fluoro-4-methylphenyl)methylhydrazine
CID 116932376
N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine
CID 115262157
N-[2-(2-chloro-5-fluoro-4-methylphenyl)ethyl]-2-hydroxy-N-methylacetamide
CID 115140243
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133504
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
CID 115193690
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
N-[(4-chloro-5-fluoro-2-methylphenyl)methyl]-N-methylhydroxylamine
CID 84777598
N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 117045150
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea?
The IUPAC name of 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea (CID 115192854) is 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea is Cc1cc(Cl)c(CN(C)C(=O)NN)cc1F.
What is the InChIKey of 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea?
The InChIKey is PGURCYUUQLSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O/c1-6-3-8(11)7(4-9(6)12)5-15(2)10(16)14-13/h3-4H,5,13H2,1-2H3,(H,14,16).
What are the key properties of 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea?
3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea has a molecular weight of 245.69 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea is sourced from PubChem (CID 115192854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).