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

C13H12BrIN2O2 — CID 136886365

IUPAC2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(-c2ccc(Br)cc2C)[nH]c(=O)c1I
InChIInChI=1S/C13H12BrIN2O2/c1-7-5-8(14)3-4-9(7)12-16-10(6-19-2)11(15)13(18)17-12/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKeyARCLPGCOHXKTJV-UHFFFAOYSA-N
MW435.06 g/mol
LogP3.26
Rot. Bonds3

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

2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136886365) has the molecular formula C13H12BrIN2O2 and a molecular weight of 435.06 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136886365
Molecular FormulaC13H12BrIN2O2
Molecular Weight435.06 g/mol
Exact Mass433.91
IUPAC Name2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(-c2ccc(Br)cc2C)[nH]c(=O)c1I
InChIInChI=1S/C13H12BrIN2O2/c1-7-5-8(14)3-4-9(7)12-16-10(6-19-2)11(15)13(18)17-12/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKeyARCLPGCOHXKTJV-UHFFFAOYSA-N
XLogP3.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.06
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136980706
5-bromo-2-(4-bromo-2-methylphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 103083543
2-(3-ethyl-1-methylpyrazol-4-yl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136920223
5-bromo-2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136774563
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-(4-bromo-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 63399315
1-[2-(4-bromo-2-methylphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 103083898
2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66284770
[2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004404
2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136701869
2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136773784

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 136886365) is 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1nc(-c2ccc(Br)cc2C)[nH]c(=O)c1I.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is ARCLPGCOHXKTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2O2/c1-7-5-8(14)3-4-9(7)12-16-10(6-19-2)11(15)13(18)17-12/h3-5H,6H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 435.06 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136886365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).