2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one

C13H12BrIN2O — CID 136980706

IUPAC2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one
SMILESCCc1nc(-c2ccc(Br)cc2C)[nH]c(=O)c1I
InChIInChI=1S/C13H12BrIN2O/c1-3-10-11(15)13(18)17-12(16-10)9-5-4-8(14)6-7(9)2/h4-6H,3H2,1-2H3,(H,16,17,18)
InChIKeyMCDQQUUHWSLVHA-UHFFFAOYSA-N
MW419.06 g/mol
LogP3.67
Rot. Bonds2

About 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one

2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 136980706) has the molecular formula C13H12BrIN2O and a molecular weight of 419.06 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one
PubChem CID136980706
Molecular FormulaC13H12BrIN2O
Molecular Weight419.06 g/mol
Exact Mass417.92
IUPAC Name2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one
SMILESCCc1nc(-c2ccc(Br)cc2C)[nH]c(=O)c1I
InChIInChI=1S/C13H12BrIN2O/c1-3-10-11(15)13(18)17-12(16-10)9-5-4-8(14)6-7(9)2/h4-6H,3H2,1-2H3,(H,16,17,18)
InChIKeyMCDQQUUHWSLVHA-UHFFFAOYSA-N
XLogP3.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.06
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136886365
5-bromo-2-(4-bromo-2-methylphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 103083543
2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136727381
2-(4-bromo-2-methylphenyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one
CID 103083561
2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136701869
2-(4-bromo-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 63399315
[2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004404
4-ethyl-5-iodo-2-(6-methoxypyridazin-3-yl)-1H-pyrimidin-6-one
CID 136790340
2-(2-bromo-5-methoxyphenyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136774553
2-(3-ethyl-1-methylpyrazol-4-yl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136920223
5-bromo-2-(4-bromo-2-methylphenyl)-N,6-diethylpyrimidin-4-amine
CID 103083799
5-bromo-2-(2,5-dichlorophenyl)-4-ethyl-1H-pyrimidin-6-one
CID 136877789

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one (CID 136980706) is 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one is CCc1nc(-c2ccc(Br)cc2C)[nH]c(=O)c1I.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is MCDQQUUHWSLVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2O/c1-3-10-11(15)13(18)17-12(16-10)9-5-4-8(14)6-7(9)2/h4-6H,3H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one?
2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 419.06 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136980706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).