1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea

C13H13BrClN5O2 — CID 134548025

IUPAC1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea
SMILESNNC(=O)N(N)c1cccc(Br)c1COc1cccc(Cl)n1
InChIInChI=1S/C13H13BrClN5O2/c14-9-3-1-4-10(20(17)13(21)19-16)8(9)7-22-12-6-2-5-11(15)18-12/h1-6H,7,16-17H2,(H,19,21)
InChIKeyPMNUFUAWPYFKMX-UHFFFAOYSA-N
MW386.64 g/mol
LogP2.34
Rot. Bonds4

About 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea

1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea (PubChem CID 134548025) has the molecular formula C13H13BrClN5O2 and a molecular weight of 386.64 g/mol. Its IUPAC name is 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea
PubChem CID134548025
Molecular FormulaC13H13BrClN5O2
Molecular Weight386.64 g/mol
Exact Mass384.99
IUPAC Name1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea
SMILESNNC(=O)N(N)c1cccc(Br)c1COc1cccc(Cl)n1
InChIInChI=1S/C13H13BrClN5O2/c14-9-3-1-4-10(20(17)13(21)19-16)8(9)7-22-12-6-2-5-11(15)18-12/h1-6H,7,16-17H2,(H,19,21)
InChIKeyPMNUFUAWPYFKMX-UHFFFAOYSA-N
XLogP2.34
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.64
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea (CID 134548025) is 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea is NNC(=O)N(N)c1cccc(Br)c1COc1cccc(Cl)n1.
What is the InChIKey of 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea?
The InChIKey is PMNUFUAWPYFKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN5O2/c14-9-3-1-4-10(20(17)13(21)19-16)8(9)7-22-12-6-2-5-11(15)18-12/h1-6H,7,16-17H2,(H,19,21).
What are the key properties of 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea?
1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea has a molecular weight of 386.64 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-bromo-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]urea is sourced from PubChem (CID 134548025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).