3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea

C13H19Cl2N3O3 — CID 122131567

IUPAC3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea
SMILESCC(C)N(CCOCCO)C(=O)Nc1cc(Cl)c(Cl)cn1
InChIInChI=1S/C13H19Cl2N3O3/c1-9(2)18(3-5-21-6-4-19)13(20)17-12-7-10(14)11(15)8-16-12/h7-9,19H,3-6H2,1-2H3,(H,16,17,20)
InChIKeyDXBZQZPXILRKBC-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.64
Rot. Bonds7

About 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea

3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea (PubChem CID 122131567) has the molecular formula C13H19Cl2N3O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea
PubChem CID122131567
Molecular FormulaC13H19Cl2N3O3
Molecular Weight336.22 g/mol
Exact Mass335.08
IUPAC Name3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea
SMILESCC(C)N(CCOCCO)C(=O)Nc1cc(Cl)c(Cl)cn1
InChIInChI=1S/C13H19Cl2N3O3/c1-9(2)18(3-5-21-6-4-19)13(20)17-12-7-10(14)11(15)8-16-12/h7-9,19H,3-6H2,1-2H3,(H,16,17,20)
InChIKeyDXBZQZPXILRKBC-UHFFFAOYSA-N
XLogP2.64
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea?
The IUPAC name of 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea (CID 122131567) is 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea is CC(C)N(CCOCCO)C(=O)Nc1cc(Cl)c(Cl)cn1.
What is the InChIKey of 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea?
The InChIKey is DXBZQZPXILRKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3O3/c1-9(2)18(3-5-21-6-4-19)13(20)17-12-7-10(14)11(15)8-16-12/h7-9,19H,3-6H2,1-2H3,(H,16,17,20).
What are the key properties of 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea?
3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea has a molecular weight of 336.22 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-2-pyridinyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 122131567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).