2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one

C9H5BrClIN2OS — CID 136683089

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc(Br)c(Cl)s2)[nH]c(=O)c1I
InChIInChI=1S/C9H5BrClIN2OS/c1-3-6(12)9(15)14-8(13-3)5-2-4(10)7(11)16-5/h2H,1H3,(H,13,14,15)
InChIKeyWYIOGJYHIHFFIG-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.83
Rot. Bonds1

About 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one

2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one (PubChem CID 136683089) has the molecular formula C9H5BrClIN2OS and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one
PubChem CID136683089
Molecular FormulaC9H5BrClIN2OS
Molecular Weight431.48 g/mol
Exact Mass429.80
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc(Br)c(Cl)s2)[nH]c(=O)c1I
InChIInChI=1S/C9H5BrClIN2OS/c1-3-6(12)9(15)14-8(13-3)5-2-4(10)7(11)16-5/h2H,1H3,(H,13,14,15)
InChIKeyWYIOGJYHIHFFIG-UHFFFAOYSA-N
XLogP3.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one (CID 136683089) is 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cc(Br)c(Cl)s2)[nH]c(=O)c1I.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one?
The InChIKey is WYIOGJYHIHFFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClIN2OS/c1-3-6(12)9(15)14-8(13-3)5-2-4(10)7(11)16-5/h2H,1H3,(H,13,14,15).
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one?
2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one has a molecular weight of 431.48 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-5-iodo-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136683089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).