6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one

C8H11ClIN3O — CID 114584064

IUPAC6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCN(C)CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C8H11ClIN3O/c1-12(2)3-4-13-5-11-7(9)6(10)8(13)14/h5H,3-4H2,1-2H3
InChIKeyMHIWWUZDBSAQKT-UHFFFAOYSA-N
MW327.55 g/mol
LogP1.06
Rot. Bonds3

About 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one

6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one (PubChem CID 114584064) has the molecular formula C8H11ClIN3O and a molecular weight of 327.55 g/mol. Its IUPAC name is 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one
PubChem CID114584064
Molecular FormulaC8H11ClIN3O
Molecular Weight327.55 g/mol
Exact Mass326.96
IUPAC Name6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCN(C)CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C8H11ClIN3O/c1-12(2)3-4-13-5-11-7(9)6(10)8(13)14/h5H,3-4H2,1-2H3
InChIKeyMHIWWUZDBSAQKT-UHFFFAOYSA-N
XLogP1.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one (CID 114584064) is 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one is CN(C)CCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is MHIWWUZDBSAQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3O/c1-12(2)3-4-13-5-11-7(9)6(10)8(13)14/h5H,3-4H2,1-2H3.
What are the key properties of 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one?
6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 327.55 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).