1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea

C20H13Cl2FN8O2 — CID 72714551

IUPAC1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESO=C(N/N=C/c1c(Cl)cccc1Cl)Nc1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1
InChIInChI=1S/C20H13Cl2FN8O2/c21-15-2-1-3-16(22)14(15)10-25-28-20(32)27-12-4-5-18(17(23)8-12)33-13-6-7-24-19(9-13)31-11-26-29-30-31/h1-11H,(H2,27,28,32)/b25-10+
InChIKeyZFOQAWVQKXUJCG-KIBLKLHPSA-N
MW487.28 g/mol
LogP4.45
Rot. Bonds6

About 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea

1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 72714551) has the molecular formula C20H13Cl2FN8O2 and a molecular weight of 487.28 g/mol. Its IUPAC name is 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID72714551
Molecular FormulaC20H13Cl2FN8O2
Molecular Weight487.28 g/mol
Exact Mass486.05
IUPAC Name1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESO=C(N/N=C/c1c(Cl)cccc1Cl)Nc1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1
InChIInChI=1S/C20H13Cl2FN8O2/c21-15-2-1-3-16(22)14(15)10-25-28-20(32)27-12-4-5-18(17(23)8-12)33-13-6-7-24-19(9-13)31-11-26-29-30-31/h1-11H,(H2,27,28,32)/b25-10+
InChIKeyZFOQAWVQKXUJCG-KIBLKLHPSA-N
XLogP4.45
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.28
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575642
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127045662
1-(3-Chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047395
1-(3-Chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047433
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047534
1-[(E)-(4-chlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676547
1-[(E)-(2,4-difluorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676550
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676551
1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676552
1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676553
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676554
1-(2,4-Dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127045720

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea (CID 72714551) is 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea is O=C(N/N=C/c1c(Cl)cccc1Cl)Nc1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1.
What is the InChIKey of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is ZFOQAWVQKXUJCG-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H13Cl2FN8O2/c21-15-2-1-3-16(22)14(15)10-25-28-20(32)27-12-4-5-18(17(23)8-12)33-13-6-7-24-19(9-13)31-11-26-29-30-31/h1-11H,(H2,27,28,32)/b25-10+.
What are the key properties of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 487.28 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 72714551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).