1-bromo-1-(3-methylphenyl)urea;pyrimidine

C12H13BrN4O — CID 174887918

IUPAC1-bromo-1-(3-methylphenyl)urea;pyrimidine
SMILESCc1cccc(N(Br)C(N)=O)c1.c1cncnc1
InChIInChI=1S/C8H9BrN2O.C4H4N2/c1-6-3-2-4-7(5-6)11(9)8(10)12;1-2-5-4-6-3-1/h2-5H,1H3,(H2,10,12);1-4H
InChIKeyDDCHGAKMUVSZNW-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.67
Rot. Bonds1

About 1-bromo-1-(3-methylphenyl)urea;pyrimidine

1-bromo-1-(3-methylphenyl)urea;pyrimidine (PubChem CID 174887918) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-bromo-1-(3-methylphenyl)urea;pyrimidine.

Molecular Properties

Compound Name1-bromo-1-(3-methylphenyl)urea;pyrimidine
PubChem CID174887918
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name1-bromo-1-(3-methylphenyl)urea;pyrimidine
SMILESCc1cccc(N(Br)C(N)=O)c1.c1cncnc1
InChIInChI=1S/C8H9BrN2O.C4H4N2/c1-6-3-2-4-7(5-6)11(9)8(10)12;1-2-5-4-6-3-1/h2-5H,1H3,(H2,10,12);1-4H
InChIKeyDDCHGAKMUVSZNW-UHFFFAOYSA-N
XLogP2.67
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-N-pyridin-3-ylacetamide
CID 20820139
1-(3-methylphenyl)-1-(3-nitrophenyl)urea
CID 175036473
1-(3-methylphenyl)-1-pentylurea
CID 3032149
N-(3-methylphenyl)pyridine-2-carbohydrazide
CID 154695702
2-(3-methyl-N-methylsulfanylanilino)acetamide
CID 142236942
N-methyl-N-(3-methylphenyl)pyridin-4-amine
CID 89072633
2-amino-N-methyl-N-(3-methylphenyl)acetamide
CID 28794377
1,1-dimethyl-3-(3-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110360355
4-hydrazinyl-N-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 81256562
2-(3-methylanilino)-2-pyridin-3-ylpropanamide
CID 54891651
6-amino-N-ethyl-N-(3-methylphenyl)pyridine-2-carboxamide
CID 62239482
1-[2-amino-5-(N,3-dimethylanilino)phenyl]ethanone
CID 104612683

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(3-methylphenyl)urea;pyrimidine?
The IUPAC name of 1-bromo-1-(3-methylphenyl)urea;pyrimidine (CID 174887918) is 1-bromo-1-(3-methylphenyl)urea;pyrimidine.
What is the SMILES notation for 1-bromo-1-(3-methylphenyl)urea;pyrimidine?
The canonical SMILES for 1-bromo-1-(3-methylphenyl)urea;pyrimidine is Cc1cccc(N(Br)C(N)=O)c1.c1cncnc1.
What is the InChIKey of 1-bromo-1-(3-methylphenyl)urea;pyrimidine?
The InChIKey is DDCHGAKMUVSZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O.C4H4N2/c1-6-3-2-4-7(5-6)11(9)8(10)12;1-2-5-4-6-3-1/h2-5H,1H3,(H2,10,12);1-4H.
What are the key properties of 1-bromo-1-(3-methylphenyl)urea;pyrimidine?
1-bromo-1-(3-methylphenyl)urea;pyrimidine has a molecular weight of 309.17 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(3-methylphenyl)urea;pyrimidine is sourced from PubChem (CID 174887918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).