1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea

C20H18F2N4O4 — CID 155544468

IUPAC1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2ccc(OCCO)nc2)cn1
InChIInChI=1S/C20H18F2N4O4/c1-23-20(28)26-17-9-16(30-19-14(21)3-2-4-15(19)22)13(11-24-17)12-5-6-18(25-10-12)29-8-7-27/h2-6,9-11,27H,7-8H2,1H3,(H2,23,24,26,28)
InChIKeyMLBLDXFEOCEMSR-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.34
Rot. Bonds7

About 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea

1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea (PubChem CID 155544468) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea
PubChem CID155544468
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2ccc(OCCO)nc2)cn1
InChIInChI=1S/C20H18F2N4O4/c1-23-20(28)26-17-9-16(30-19-14(21)3-2-4-15(19)22)13(11-24-17)12-5-6-18(25-10-12)29-8-7-27/h2-6,9-11,27H,7-8H2,1H3,(H2,23,24,26,28)
InChIKeyMLBLDXFEOCEMSR-UHFFFAOYSA-N
XLogP3.34
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea (CID 155544468) is 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2ccc(OCCO)nc2)cn1.
What is the InChIKey of 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea?
The InChIKey is MLBLDXFEOCEMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c1-23-20(28)26-17-9-16(30-19-14(21)3-2-4-15(19)22)13(11-24-17)12-5-6-18(25-10-12)29-8-7-27/h2-6,9-11,27H,7-8H2,1H3,(H2,23,24,26,28).
What are the key properties of 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea?
1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea has a molecular weight of 416.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenoxy)-5-[6-(2-hydroxyethoxy)-3-pyridinyl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 155544468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).