1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea

C13H14FN5O2 — CID 144784355

IUPAC1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea
SMILESCc1cncc(OCc2c(F)cccc2NC(=O)NN)n1
InChIInChI=1S/C13H14FN5O2/c1-8-5-16-6-12(17-8)21-7-9-10(14)3-2-4-11(9)18-13(20)19-15/h2-6H,7,15H2,1H3,(H2,18,19,20)
InChIKeyVTIFAABQOSMGQN-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.50
Rot. Bonds4

About 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea

1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea (PubChem CID 144784355) has the molecular formula C13H14FN5O2 and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea
PubChem CID144784355
Molecular FormulaC13H14FN5O2
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC Name1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea
SMILESCc1cncc(OCc2c(F)cccc2NC(=O)NN)n1
InChIInChI=1S/C13H14FN5O2/c1-8-5-16-6-12(17-8)21-7-9-10(14)3-2-4-11(9)18-13(20)19-15/h2-6H,7,15H2,1H3,(H2,18,19,20)
InChIKeyVTIFAABQOSMGQN-UHFFFAOYSA-N
XLogP1.50
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
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-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea?
The IUPAC name of 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea (CID 144784355) is 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea?
The canonical SMILES for 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea is Cc1cncc(OCc2c(F)cccc2NC(=O)NN)n1.
What is the InChIKey of 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea?
The InChIKey is VTIFAABQOSMGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2/c1-8-5-16-6-12(17-8)21-7-9-10(14)3-2-4-11(9)18-13(20)19-15/h2-6H,7,15H2,1H3,(H2,18,19,20).
What are the key properties of 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea?
1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea has a molecular weight of 291.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-fluoro-2-[(6-methylpyrazin-2-yl)oxymethyl]phenyl]urea is sourced from PubChem (CID 144784355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).