1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea

C15H17BrN4O2 — CID 108880431

IUPAC1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)Nc2ncc(Br)cn2)c1C
InChIInChI=1S/C15H17BrN4O2/c1-9-4-5-10(2)13(11(9)3)22-8-19-15(21)20-14-17-6-12(16)7-18-14/h4-7H,8H2,1-3H3,(H2,17,18,19,20,21)
InChIKeyUEZCTNUMKRTTMD-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.32
Rot. Bonds4

About 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea

1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880431) has the molecular formula C15H17BrN4O2 and a molecular weight of 365.23 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880431
Molecular FormulaC15H17BrN4O2
Molecular Weight365.23 g/mol
Exact Mass364.05
IUPAC Name1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)Nc2ncc(Br)cn2)c1C
InChIInChI=1S/C15H17BrN4O2/c1-9-4-5-10(2)13(11(9)3)22-8-19-15(21)20-14-17-6-12(16)7-18-14/h4-7H,8H2,1-3H3,(H2,17,18,19,20,21)
InChIKeyUEZCTNUMKRTTMD-UHFFFAOYSA-N
XLogP3.32
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea
CID 108893138
1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880217
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
1-[2-(4-bromophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880428
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880105
methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
CID 108880175
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108880080
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880426
1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108879109

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880431) is 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is Cc1ccc(C)c(OCNC(=O)Nc2ncc(Br)cn2)c1C.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is UEZCTNUMKRTTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2/c1-9-4-5-10(2)13(11(9)3)22-8-19-15(21)20-14-17-6-12(16)7-18-14/h4-7H,8H2,1-3H3,(H2,17,18,19,20,21).
What are the key properties of 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 365.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).