[[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea

C11H16ClN4O5P — CID 172861867

IUPAC[[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea
SMILESCOP(=O)(CC(COc1cc(Cl)ccn1)=NNC(N)=O)OC
InChIInChI=1S/C11H16ClN4O5P/c1-19-22(18,20-2)7-9(15-16-11(13)17)6-21-10-5-8(12)3-4-14-10/h3-5H,6-7H2,1-2H3,(H3,13,16,17)
InChIKeyZLPVZAGYVWYLIN-UHFFFAOYSA-N
MW350.70 g/mol
LogP1.62
Rot. Bonds8

About [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea

[[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea (PubChem CID 172861867) has the molecular formula C11H16ClN4O5P and a molecular weight of 350.70 g/mol. Its IUPAC name is [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea.

Molecular Properties

Compound Name[[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea
PubChem CID172861867
Molecular FormulaC11H16ClN4O5P
Molecular Weight350.70 g/mol
Exact Mass350.05
IUPAC Name[[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea
SMILESCOP(=O)(CC(COc1cc(Cl)ccn1)=NNC(N)=O)OC
InChIInChI=1S/C11H16ClN4O5P/c1-19-22(18,20-2)7-9(15-16-11(13)17)6-21-10-5-8(12)3-4-14-10/h3-5H,6-7H2,1-2H3,(H3,13,16,17)
InChIKeyZLPVZAGYVWYLIN-UHFFFAOYSA-N
XLogP1.62
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.70
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea?
The IUPAC name of [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea (CID 172861867) is [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea.
What is the SMILES notation for [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea?
The canonical SMILES for [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea is COP(=O)(CC(COc1cc(Cl)ccn1)=NNC(N)=O)OC.
What is the InChIKey of [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea?
The InChIKey is ZLPVZAGYVWYLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN4O5P/c1-19-22(18,20-2)7-9(15-16-11(13)17)6-21-10-5-8(12)3-4-14-10/h3-5H,6-7H2,1-2H3,(H3,13,16,17).
What are the key properties of [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea?
[[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea has a molecular weight of 350.70 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(4-chloro-2-pyridinyl)oxy]-3-dimethoxyphosphorylpropan-2-ylidene]amino]urea is sourced from PubChem (CID 172861867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).