1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea

C16H19FN4O3 — CID 134360542

IUPAC1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea
SMILESCc1cc(O)c(C)c(F)c1OCc1ccccc1N(N)C(=O)NN
InChIInChI=1S/C16H19FN4O3/c1-9-7-13(22)10(2)14(17)15(9)24-8-11-5-3-4-6-12(11)21(19)16(23)20-18/h3-7,22H,8,18-19H2,1-2H3,(H,20,23)
InChIKeyVKPJKYYBWRPDQJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.99
Rot. Bonds4

About 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea

1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea (PubChem CID 134360542) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea
PubChem CID134360542
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea
SMILESCc1cc(O)c(C)c(F)c1OCc1ccccc1N(N)C(=O)NN
InChIInChI=1S/C16H19FN4O3/c1-9-7-13(22)10(2)14(17)15(9)24-8-11-5-3-4-6-12(11)21(19)16(23)20-18/h3-7,22H,8,18-19H2,1-2H3,(H,20,23)
InChIKeyVKPJKYYBWRPDQJ-UHFFFAOYSA-N
XLogP1.99
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea (CID 134360542) is 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea is Cc1cc(O)c(C)c(F)c1OCc1ccccc1N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea?
The InChIKey is VKPJKYYBWRPDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-9-7-13(22)10(2)14(17)15(9)24-8-11-5-3-4-6-12(11)21(19)16(23)20-18/h3-7,22H,8,18-19H2,1-2H3,(H,20,23).
What are the key properties of 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea?
1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea has a molecular weight of 334.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea is sourced from PubChem (CID 134360542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).