1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea

C20H20FN5O2 — CID 146631802

IUPAC1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1cccc(F)c1COc1cccc(-c2ccccc2)n1
InChIInChI=1S/C20H20FN5O2/c1-25(22)20(27)26(23)18-11-5-9-16(21)15(18)13-28-19-12-6-10-17(24-19)14-7-3-2-4-8-14/h2-12H,13,22-23H2,1H3
InChIKeyNHAYQKNSYWNEML-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.07
Rot. Bonds5

About 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea

1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea (PubChem CID 146631802) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
PubChem CID146631802
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1cccc(F)c1COc1cccc(-c2ccccc2)n1
InChIInChI=1S/C20H20FN5O2/c1-25(22)20(27)26(23)18-11-5-9-16(21)15(18)13-28-19-12-6-10-17(24-19)14-7-3-2-4-8-14/h2-12H,13,22-23H2,1H3
InChIKeyNHAYQKNSYWNEML-UHFFFAOYSA-N
XLogP3.07
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
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-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547881
1,3-diamino-1-[3-ethyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547960
1,3-diamino-1-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
CID 144597871
1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 146632114
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 146631760
1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 144830695
1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 155236372
1-methyl-1-[3-methyl-2-[(6-thiophen-3-yl-2-pyridinyl)oxymethyl]phenyl]hydrazine
CID 144739143
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
2-ethoxy-6-phenylpyridine
CID 58166184

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea (CID 146631802) is 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea is CN(N)C(=O)N(N)c1cccc(F)c1COc1cccc(-c2ccccc2)n1.
What is the InChIKey of 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The InChIKey is NHAYQKNSYWNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-25(22)20(27)26(23)18-11-5-9-16(21)15(18)13-28-19-12-6-10-17(24-19)14-7-3-2-4-8-14/h2-12H,13,22-23H2,1H3.
What are the key properties of 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea has a molecular weight of 381.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea is sourced from PubChem (CID 146631802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).