2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one

C14H14BrIN2O — CID 136701869

IUPAC2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(-c2ccc(C)c(Br)c2)[nH]c(=O)c1I
InChIInChI=1S/C14H14BrIN2O/c1-3-4-11-12(16)14(19)18-13(17-11)9-6-5-8(2)10(15)7-9/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyLJSKJKNNLFIJHC-UHFFFAOYSA-N
MW433.09 g/mol
LogP4.06
Rot. Bonds3

About 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one

2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one (PubChem CID 136701869) has the molecular formula C14H14BrIN2O and a molecular weight of 433.09 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
PubChem CID136701869
Molecular FormulaC14H14BrIN2O
Molecular Weight433.09 g/mol
Exact Mass431.93
IUPAC Name2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(-c2ccc(C)c(Br)c2)[nH]c(=O)c1I
InChIInChI=1S/C14H14BrIN2O/c1-3-4-11-12(16)14(19)18-13(17-11)9-6-5-8(2)10(15)7-9/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyLJSKJKNNLFIJHC-UHFFFAOYSA-N
XLogP4.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.09
LogP ≤ 54.06
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-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136889112
4-amino-2-(3-bromo-4-methylphenyl)-5-propyl-1H-pyrimidin-6-one
CID 136888703
5-iodo-2-(3-methylfuran-2-yl)-4-propyl-1H-pyrimidin-6-one
CID 136741726
2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one
CID 136701853
5-iodo-2-(2-methyl-1,3-thiazol-4-yl)-4-propyl-1H-pyrimidin-6-one
CID 137005930
2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 136701864
8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
CID 115877858
2-(4-bromo-2-methylphenyl)-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136980706
2-(3-bromo-4-chlorophenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 115565725
5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 137159755
2-(3-bromo-4-methylphenyl)-4-tert-butyl-1H-pyrimidin-6-one
CID 136701857
2-(3-bromo-4-methylphenyl)-5-hydroxy-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137314858

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one (CID 136701869) is 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one is CCCc1nc(-c2ccc(C)c(Br)c2)[nH]c(=O)c1I.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one?
The InChIKey is LJSKJKNNLFIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrIN2O/c1-3-4-11-12(16)14(19)18-13(17-11)9-6-5-8(2)10(15)7-9/h5-7H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one?
2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one has a molecular weight of 433.09 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136701869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).