1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea

C17H21BrN4O — CID 55748072

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NCc1cccnc1N(C)C
InChIInChI=1S/C17H21BrN4O/c1-11-8-14(18)9-12(2)15(11)21-17(23)20-10-13-6-5-7-19-16(13)22(3)4/h5-9H,10H2,1-4H3,(H2,20,21,23)
InChIKeyCPEDOMVTGIIBJI-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.85
Rot. Bonds4

About 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea

1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea (PubChem CID 55748072) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
PubChem CID55748072
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NCc1cccnc1N(C)C
InChIInChI=1S/C17H21BrN4O/c1-11-8-14(18)9-12(2)15(11)21-17(23)20-10-13-6-5-7-19-16(13)22(3)4/h5-9H,10H2,1-4H3,(H2,20,21,23)
InChIKeyCPEDOMVTGIIBJI-UHFFFAOYSA-N
XLogP3.85
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea (CID 55748072) is 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea is Cc1cc(Br)cc(C)c1NC(=O)NCc1cccnc1N(C)C.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The InChIKey is CPEDOMVTGIIBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-11-8-14(18)9-12(2)15(11)21-17(23)20-10-13-6-5-7-19-16(13)22(3)4/h5-9H,10H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea has a molecular weight of 377.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55748072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).