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

C15H17FN4O3 — CID 139453841

IUPAC1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea
SMILESCc1cc(O)cc(F)c1OCc1ccccc1N(N)C(=O)NN
InChIInChI=1S/C15H17FN4O3/c1-9-6-11(21)7-12(16)14(9)23-8-10-4-2-3-5-13(10)20(18)15(22)19-17/h2-7,21H,8,17-18H2,1H3,(H,19,22)
InChIKeySHKMIYIOZDSYSK-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.68
Rot. Bonds4

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

1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea (PubChem CID 139453841) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea
PubChem CID139453841
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea
SMILESCc1cc(O)cc(F)c1OCc1ccccc1N(N)C(=O)NN
InChIInChI=1S/C15H17FN4O3/c1-9-6-11(21)7-12(16)14(9)23-8-10-4-2-3-5-13(10)20(18)15(22)19-17/h2-7,21H,8,17-18H2,1H3,(H,19,22)
InChIKeySHKMIYIOZDSYSK-UHFFFAOYSA-N
XLogP1.68
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.68
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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Related Compounds

1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-3,6-dimethylphenoxy)methyl]phenyl]urea
CID 134360542
1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea
CID 144751215
1,3-diamino-1-(2-iodo-3-methylphenyl)urea
CID 155217850
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
ethyl 2-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)acetate
CID 178032262
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-(2-propan-2-ylphenyl)urea
CID 174659276
[4-[(2-fluorophenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 28933284
3-amino-1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)propan-1-one
CID 117463633
1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659368

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea (CID 139453841) is 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea is Cc1cc(O)cc(F)c1OCc1ccccc1N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea?
The InChIKey is SHKMIYIOZDSYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-9-6-11(21)7-12(16)14(9)23-8-10-4-2-3-5-13(10)20(18)15(22)19-17/h2-7,21H,8,17-18H2,1H3,(H,19,22).
What are the key properties of 1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea?
1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea has a molecular weight of 320.32 g/mol, XLogP of 1.68, 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-6-methylphenoxy)methyl]phenyl]urea is sourced from PubChem (CID 139453841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).