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

C8H11Cl2N3O2 — CID 136971862

IUPAC5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCOCCCl)c1Cl
InChIInChI=1S/C8H11Cl2N3O2/c9-1-3-15-4-2-11-7-6(10)8(14)13-5-12-7/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyIMWSFPPIQVODAO-UHFFFAOYSA-N
MW252.10 g/mol
LogP1.09
Rot. Bonds6

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

5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136971862) has the molecular formula C8H11Cl2N3O2 and a molecular weight of 252.10 g/mol. Its IUPAC name is 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136971862
Molecular FormulaC8H11Cl2N3O2
Molecular Weight252.10 g/mol
Exact Mass251.02
IUPAC Name5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCOCCCl)c1Cl
InChIInChI=1S/C8H11Cl2N3O2/c9-1-3-15-4-2-11-7-6(10)8(14)13-5-12-7/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyIMWSFPPIQVODAO-UHFFFAOYSA-N
XLogP1.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 51.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one (CID 136971862) is 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCOCCCl)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is IMWSFPPIQVODAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O2/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 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 252.10 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(2-chloroethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).