1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea

C21H21FN4O3 — CID 70268935

IUPAC1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Oc2ccc(OC)c(-c3cccc(N)c3)c2F)cn1
InChIInChI=1S/C21H21FN4O3/c1-3-24-21(27)26-18-10-7-15(12-25-18)29-17-9-8-16(28-2)19(20(17)22)13-5-4-6-14(23)11-13/h4-12H,3,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyQWRQZFMZHONSTA-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.41
Rot. Bonds6

About 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea

1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea (PubChem CID 70268935) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea
PubChem CID70268935
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Oc2ccc(OC)c(-c3cccc(N)c3)c2F)cn1
InChIInChI=1S/C21H21FN4O3/c1-3-24-21(27)26-18-10-7-15(12-25-18)29-17-9-8-16(28-2)19(20(17)22)13-5-4-6-14(23)11-13/h4-12H,3,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyQWRQZFMZHONSTA-UHFFFAOYSA-N
XLogP4.41
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea (CID 70268935) is 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1ccc(Oc2ccc(OC)c(-c3cccc(N)c3)c2F)cn1.
What is the InChIKey of 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea?
The InChIKey is QWRQZFMZHONSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-3-24-21(27)26-18-10-7-15(12-25-18)29-17-9-8-16(28-2)19(20(17)22)13-5-4-6-14(23)11-13/h4-12H,3,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea?
1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea has a molecular weight of 396.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 70268935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).