1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea

C14H15BrN4O2 — CID 144784168

IUPAC1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea
SMILESCc1ccncc1OCc1c(Br)cccc1NC(=O)NN
InChIInChI=1S/C14H15BrN4O2/c1-9-5-6-17-7-13(9)21-8-10-11(15)3-2-4-12(10)18-14(20)19-16/h2-7H,8,16H2,1H3,(H2,18,19,20)
InChIKeyVVMQFXGHBGNNHH-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.73
Rot. Bonds4

About 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea

1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea (PubChem CID 144784168) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea
PubChem CID144784168
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea
SMILESCc1ccncc1OCc1c(Br)cccc1NC(=O)NN
InChIInChI=1S/C14H15BrN4O2/c1-9-5-6-17-7-13(9)21-8-10-11(15)3-2-4-12(10)18-14(20)19-16/h2-7H,8,16H2,1H3,(H2,18,19,20)
InChIKeyVVMQFXGHBGNNHH-UHFFFAOYSA-N
XLogP2.73
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea?
The IUPAC name of 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea (CID 144784168) is 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea?
The canonical SMILES for 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea is Cc1ccncc1OCc1c(Br)cccc1NC(=O)NN.
What is the InChIKey of 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea?
The InChIKey is VVMQFXGHBGNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-9-5-6-17-7-13(9)21-8-10-11(15)3-2-4-12(10)18-14(20)19-16/h2-7H,8,16H2,1H3,(H2,18,19,20).
What are the key properties of 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea?
1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea has a molecular weight of 351.20 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-bromo-2-[(4-methyl-3-pyridinyl)oxymethyl]phenyl]urea is sourced from PubChem (CID 144784168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).