1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea

C13H14ClN5O2 — CID 144738906

IUPAC1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
SMILESCc1cccc(NC(=O)NN)c1COc1cncc(Cl)n1
InChIInChI=1S/C13H14ClN5O2/c1-8-3-2-4-10(17-13(20)19-15)9(8)7-21-12-6-16-5-11(14)18-12/h2-6H,7,15H2,1H3,(H2,17,19,20)
InChIKeyPGZICZJEGYPKAI-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.01
Rot. Bonds4

About 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea

1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea (PubChem CID 144738906) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
PubChem CID144738906
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
SMILESCc1cccc(NC(=O)NN)c1COc1cncc(Cl)n1
InChIInChI=1S/C13H14ClN5O2/c1-8-3-2-4-10(17-13(20)19-15)9(8)7-21-12-6-16-5-11(14)18-12/h2-6H,7,15H2,1H3,(H2,17,19,20)
InChIKeyPGZICZJEGYPKAI-UHFFFAOYSA-N
XLogP2.01
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.01
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-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea?
The IUPAC name of 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea (CID 144738906) is 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea.
What is the SMILES notation for 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea?
The canonical SMILES for 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea is Cc1cccc(NC(=O)NN)c1COc1cncc(Cl)n1.
What is the InChIKey of 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea?
The InChIKey is PGZICZJEGYPKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-8-3-2-4-10(17-13(20)19-15)9(8)7-21-12-6-16-5-11(14)18-12/h2-6H,7,15H2,1H3,(H2,17,19,20).
What are the key properties of 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea?
1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea has a molecular weight of 307.74 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea is sourced from PubChem (CID 144738906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).