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

C20H18F2N4O3 — CID 155544957

IUPAC1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea
SMILESCCOc1ccc(-c2cnc(NC(=O)NC)cc2Oc2c(F)cccc2F)cn1
InChIInChI=1S/C20H18F2N4O3/c1-3-28-18-8-7-12(10-25-18)13-11-24-17(26-20(27)23-2)9-16(13)29-19-14(21)5-4-6-15(19)22/h4-11H,3H2,1-2H3,(H2,23,24,26,27)
InChIKeyVBTGCGZQBDFJSP-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.36
Rot. Bonds6

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

1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea (PubChem CID 155544957) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea
PubChem CID155544957
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea
SMILESCCOc1ccc(-c2cnc(NC(=O)NC)cc2Oc2c(F)cccc2F)cn1
InChIInChI=1S/C20H18F2N4O3/c1-3-28-18-8-7-12(10-25-18)13-11-24-17(26-20(27)23-2)9-16(13)29-19-14(21)5-4-6-15(19)22/h4-11H,3H2,1-2H3,(H2,23,24,26,27)
InChIKeyVBTGCGZQBDFJSP-UHFFFAOYSA-N
XLogP4.36
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea (CID 155544957) is 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea is CCOc1ccc(-c2cnc(NC(=O)NC)cc2Oc2c(F)cccc2F)cn1.
What is the InChIKey of 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea?
The InChIKey is VBTGCGZQBDFJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-3-28-18-8-7-12(10-25-18)13-11-24-17(26-20(27)23-2)9-16(13)29-19-14(21)5-4-6-15(19)22/h4-11H,3H2,1-2H3,(H2,23,24,26,27).
What are the key properties of 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea?
1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea has a molecular weight of 400.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenoxy)-5-(6-ethoxy-3-pyridinyl)-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 155544957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).