1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea

C13H13BrN4O2 — CID 108893138

IUPAC1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ncc(Br)cn2)cc1
InChIInChI=1S/C13H13BrN4O2/c1-9-2-4-11(5-3-9)20-8-17-13(19)18-12-15-6-10(14)7-16-12/h2-7H,8H2,1H3,(H2,15,16,17,18,19)
InChIKeyHXTXVGPAGSUCTL-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.71
Rot. Bonds4

About 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea

1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea (PubChem CID 108893138) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea
PubChem CID108893138
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ncc(Br)cn2)cc1
InChIInChI=1S/C13H13BrN4O2/c1-9-2-4-11(5-3-9)20-8-17-13(19)18-12-15-6-10(14)7-16-12/h2-7H,8H2,1H3,(H2,15,16,17,18,19)
InChIKeyHXTXVGPAGSUCTL-UHFFFAOYSA-N
XLogP2.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.71
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-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880431
1-[(4-methylphenoxy)methyl]-3-pyridin-3-ylurea
CID 108892981
1-[(4-methylphenoxy)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 108892885
1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108879109
1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(4-methylphenoxy)methyl]urea
CID 108893037
1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892893
1-(5-methyl-2-pyridinyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879684
1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892792
1-(4-chloro-2-methylphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892964
ethyl 2-[(4-methylphenoxy)methylcarbamoylamino]acetate
CID 108893109
1-(5-bromopyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]urea
CID 108897456
1-[(4-methylphenoxy)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108892984

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea (CID 108893138) is 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)Nc2ncc(Br)cn2)cc1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea?
The InChIKey is HXTXVGPAGSUCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-9-2-4-11(5-3-9)20-8-17-13(19)18-12-15-6-10(14)7-16-12/h2-7H,8H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea?
1-(5-bromopyrimidin-2-yl)-3-[(4-methylphenoxy)methyl]urea has a molecular weight of 337.18 g/mol, XLogP of 2.71, 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-[(4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108893138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).