4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one

C8H11ClIN3O2 — CID 136971864

IUPAC4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCOCCCl)c1I
InChIInChI=1S/C8H11ClIN3O2/c9-1-3-15-4-2-11-7-6(10)8(14)13-5-12-7/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyOEJIXXQMIVVGBQ-UHFFFAOYSA-N
MW343.55 g/mol
LogP1.04
Rot. Bonds6

About 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one

4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971864) has the molecular formula C8H11ClIN3O2 and a molecular weight of 343.55 g/mol. Its IUPAC name is 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971864
Molecular FormulaC8H11ClIN3O2
Molecular Weight343.55 g/mol
Exact Mass342.96
IUPAC Name4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCOCCCl)c1I
InChIInChI=1S/C8H11ClIN3O2/c9-1-3-15-4-2-11-7-6(10)8(14)13-5-12-7/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyOEJIXXQMIVVGBQ-UHFFFAOYSA-N
XLogP1.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,2-difluoroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136896833
5-iodo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956678
4-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730521
4-[3-(2-aminoethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730540
4-[2-(chloromethyl)-6-methylmorpholin-4-yl]-5-iodo-1H-pyrimidin-6-one
CID 136783260
2-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethoxy]acetamide
CID 136805711
4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805749
4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870573
4-[2-[2-(dimethylamino)ethoxy]ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136896841
4-[(4-chloro-1-methoxybutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901080
5-iodo-4-(2-methoxyethylamino)-1H-pyrimidin-6-one
CID 136955886
5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136955938

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136971864) is 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCOCCCl)c1I.
What is the InChIKey of 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OEJIXXQMIVVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3O2/c9-1-3-15-4-2-11-7-6(10)8(14)13-5-12-7/h5H,1-4H2,(H2,11,12,13,14).
What are the key properties of 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one?
4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 343.55 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).