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

C15H18BrN5O2 — CID 134548123

IUPAC1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea
SMILESCc1ncccc1OCc1c(Br)cccc1CN(N)C(=O)NN
InChIInChI=1S/C15H18BrN5O2/c1-10-14(6-3-7-19-10)23-9-12-11(4-2-5-13(12)16)8-21(18)15(22)20-17/h2-7H,8-9,17-18H2,1H3,(H,20,22)
InChIKeyRLBPDOHDCICMCG-UHFFFAOYSA-N
MW380.25 g/mol
LogP1.99
Rot. Bonds5

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

1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea (PubChem CID 134548123) has the molecular formula C15H18BrN5O2 and a molecular weight of 380.25 g/mol. Its IUPAC name is 1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea
PubChem CID134548123
Molecular FormulaC15H18BrN5O2
Molecular Weight380.25 g/mol
Exact Mass379.06
IUPAC Name1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea
SMILESCc1ncccc1OCc1c(Br)cccc1CN(N)C(=O)NN
InChIInChI=1S/C15H18BrN5O2/c1-10-14(6-3-7-19-10)23-9-12-11(4-2-5-13(12)16)8-21(18)15(22)20-17/h2-7H,8-9,17-18H2,1H3,(H,20,22)
InChIKeyRLBPDOHDCICMCG-UHFFFAOYSA-N
XLogP1.99
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 51.99
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 1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea?
The IUPAC name of 1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea (CID 134548123) is 1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea.
What is the SMILES notation for 1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea?
The canonical SMILES for 1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea is Cc1ncccc1OCc1c(Br)cccc1CN(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea?
The InChIKey is RLBPDOHDCICMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O2/c1-10-14(6-3-7-19-10)23-9-12-11(4-2-5-13(12)16)8-21(18)15(22)20-17/h2-7H,8-9,17-18H2,1H3,(H,20,22).
What are the key properties of 1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea?
1,3-diamino-1-[[3-bromo-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea has a molecular weight of 380.25 g/mol, XLogP of 1.99, 5 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-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]methyl]urea is sourced from PubChem (CID 134548123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).