3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one

C11H11ClIN3OS — CID 66308040

IUPAC3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCNCc1ccc(Cl)s1
InChIInChI=1S/C11H11ClIN3OS/c12-10-2-1-8(18-10)5-14-3-4-16-7-15-6-9(13)11(16)17/h1-2,6-7,14H,3-5H2
InChIKeyWLJRIUUIQPCMPI-UHFFFAOYSA-N
MW395.65 g/mol
LogP2.35
Rot. Bonds5

About 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one

3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one (PubChem CID 66308040) has the molecular formula C11H11ClIN3OS and a molecular weight of 395.65 g/mol. Its IUPAC name is 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one
PubChem CID66308040
Molecular FormulaC11H11ClIN3OS
Molecular Weight395.65 g/mol
Exact Mass394.94
IUPAC Name3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCNCc1ccc(Cl)s1
InChIInChI=1S/C11H11ClIN3OS/c12-10-2-1-8(18-10)5-14-3-4-16-7-15-6-9(13)11(16)17/h1-2,6-7,14H,3-5H2
InChIKeyWLJRIUUIQPCMPI-UHFFFAOYSA-N
XLogP2.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.65
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one (CID 66308040) is 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCNCc1ccc(Cl)s1.
What is the InChIKey of 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one?
The InChIKey is WLJRIUUIQPCMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClIN3OS/c12-10-2-1-8(18-10)5-14-3-4-16-7-15-6-9(13)11(16)17/h1-2,6-7,14H,3-5H2.
What are the key properties of 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one?
3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one has a molecular weight of 395.65 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).