3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea

C13H13Br2N5O — CID 175542531

IUPAC3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea
SMILESNNC(=O)N(Cc1cc(Br)ccn1)Cc1cc(Br)ccn1
InChIInChI=1S/C13H13Br2N5O/c14-9-1-3-17-11(5-9)7-20(13(21)19-16)8-12-6-10(15)2-4-18-12/h1-6H,7-8,16H2,(H,19,21)
InChIKeyIUQRZQRCAUTIQI-UHFFFAOYSA-N
MW415.09 g/mol
LogP2.59
Rot. Bonds4

About 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea

3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea (PubChem CID 175542531) has the molecular formula C13H13Br2N5O and a molecular weight of 415.09 g/mol. Its IUPAC name is 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea
PubChem CID175542531
Molecular FormulaC13H13Br2N5O
Molecular Weight415.09 g/mol
Exact Mass412.95
IUPAC Name3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea
SMILESNNC(=O)N(Cc1cc(Br)ccn1)Cc1cc(Br)ccn1
InChIInChI=1S/C13H13Br2N5O/c14-9-1-3-17-11(5-9)7-20(13(21)19-16)8-12-6-10(15)2-4-18-12/h1-6H,7-8,16H2,(H,19,21)
InChIKeyIUQRZQRCAUTIQI-UHFFFAOYSA-N
XLogP2.59
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.09
LogP ≤ 52.59
H-Bond Donors ≤ 52
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 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea?
The IUPAC name of 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea (CID 175542531) is 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea.
What is the SMILES notation for 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea?
The canonical SMILES for 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea is NNC(=O)N(Cc1cc(Br)ccn1)Cc1cc(Br)ccn1.
What is the InChIKey of 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea?
The InChIKey is IUQRZQRCAUTIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N5O/c14-9-1-3-17-11(5-9)7-20(13(21)19-16)8-12-6-10(15)2-4-18-12/h1-6H,7-8,16H2,(H,19,21).
What are the key properties of 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea?
3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea has a molecular weight of 415.09 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1-bis[(4-bromo-2-pyridinyl)methyl]urea is sourced from PubChem (CID 175542531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).