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

C13H15ClN6O2 — CID 146632197

IUPAC1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1cncc(Cl)n1
InChIInChI=1S/C13H15ClN6O2/c1-8-3-2-4-10(20(16)13(21)19-15)9(8)7-22-12-6-17-5-11(14)18-12/h2-6H,7,15-16H2,1H3,(H,19,21)
InChIKeyJARLIHPBDBNHPL-UHFFFAOYSA-N
MW322.76 g/mol
LogP1.28
Rot. Bonds4

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

1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea (PubChem CID 146632197) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
PubChem CID146632197
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1cncc(Cl)n1
InChIInChI=1S/C13H15ClN6O2/c1-8-3-2-4-10(20(16)13(21)19-15)9(8)7-22-12-6-17-5-11(14)18-12/h2-6H,7,15-16H2,1H3,(H,19,21)
InChIKeyJARLIHPBDBNHPL-UHFFFAOYSA-N
XLogP1.28
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea (CID 146632197) is 1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea is Cc1cccc(N(N)C(=O)NN)c1COc1cncc(Cl)n1.
What is the InChIKey of 1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea?
The InChIKey is JARLIHPBDBNHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O2/c1-8-3-2-4-10(20(16)13(21)19-15)9(8)7-22-12-6-17-5-11(14)18-12/h2-6H,7,15-16H2,1H3,(H,19,21).
What are the key properties of 1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea has a molecular weight of 322.76 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea is sourced from PubChem (CID 146632197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).