1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine

C15H20BrN5O2 — CID 144783964

IUPAC1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine
SMILESCN.Cc1ncccc1OCc1c(Br)cccc1NC(=O)NN
InChIInChI=1S/C14H15BrN4O2.CH5N/c1-9-13(6-3-7-17-9)21-8-10-11(15)4-2-5-12(10)18-14(20)19-16;1-2/h2-7H,8,16H2,1H3,(H2,18,19,20);2H2,1H3
InChIKeyKPGCPEVSXPDZPS-UHFFFAOYSA-N
MW382.26 g/mol
LogP2.30
Rot. Bonds4

About 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine

1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine (PubChem CID 144783964) has the molecular formula C15H20BrN5O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine.

Molecular Properties

Compound Name1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine
PubChem CID144783964
Molecular FormulaC15H20BrN5O2
Molecular Weight382.26 g/mol
Exact Mass381.08
IUPAC Name1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine
SMILESCN.Cc1ncccc1OCc1c(Br)cccc1NC(=O)NN
InChIInChI=1S/C14H15BrN4O2.CH5N/c1-9-13(6-3-7-17-9)21-8-10-11(15)4-2-5-12(10)18-14(20)19-16;1-2/h2-7H,8,16H2,1H3,(H2,18,19,20);2H2,1H3
InChIKeyKPGCPEVSXPDZPS-UHFFFAOYSA-N
XLogP2.30
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine?
The IUPAC name of 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine (CID 144783964) is 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine.
What is the SMILES notation for 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine?
The canonical SMILES for 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine is CN.Cc1ncccc1OCc1c(Br)cccc1NC(=O)NN.
What is the InChIKey of 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine?
The InChIKey is KPGCPEVSXPDZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2.CH5N/c1-9-13(6-3-7-17-9)21-8-10-11(15)4-2-5-12(10)18-14(20)19-16;1-2/h2-7H,8,16H2,1H3,(H2,18,19,20);2H2,1H3.
What are the key properties of 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine?
1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine has a molecular weight of 382.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]urea;methanamine is sourced from PubChem (CID 144783964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).