3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea

C16H18FN3O2 — CID 54586721

IUPAC3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea
SMILESCOc1cc(F)ccc1-c1cncc(CNC(=O)N(C)C)c1
InChIInChI=1S/C16H18FN3O2/c1-20(2)16(21)19-9-11-6-12(10-18-8-11)14-5-4-13(17)7-15(14)22-3/h4-8,10H,9H2,1-3H3,(H,19,21)
InChIKeyHTZCRYNMMLVGGD-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.67
Rot. Bonds4

About 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea

3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea (PubChem CID 54586721) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea
PubChem CID54586721
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea
SMILESCOc1cc(F)ccc1-c1cncc(CNC(=O)N(C)C)c1
InChIInChI=1S/C16H18FN3O2/c1-20(2)16(21)19-9-11-6-12(10-18-8-11)14-5-4-13(17)7-15(14)22-3/h4-8,10H,9H2,1-3H3,(H,19,21)
InChIKeyHTZCRYNMMLVGGD-UHFFFAOYSA-N
XLogP2.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea (CID 54586721) is 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea is COc1cc(F)ccc1-c1cncc(CNC(=O)N(C)C)c1.
What is the InChIKey of 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea?
The InChIKey is HTZCRYNMMLVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-20(2)16(21)19-9-11-6-12(10-18-8-11)14-5-4-13(17)7-15(14)22-3/h4-8,10H,9H2,1-3H3,(H,19,21).
What are the key properties of 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea?
3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea has a molecular weight of 303.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 54586721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).