4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid

C20H14N4O3S — CID 162757042

IUPAC4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccnc(COc4ncccn4)c3)cs2)cc1
InChIInChI=1S/C20H14N4O3S/c25-19(26)14-4-2-13(3-5-14)18-24-17(12-28-18)15-6-9-21-16(10-15)11-27-20-22-7-1-8-23-20/h1-10,12H,11H2,(H,25,26)
InChIKeyTZMVWTJAWYTWNZ-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.94
Rot. Bonds6

About 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid

4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757042) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757042
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccnc(COc4ncccn4)c3)cs2)cc1
InChIInChI=1S/C20H14N4O3S/c25-19(26)14-4-2-13(3-5-14)18-24-17(12-28-18)15-6-9-21-16(10-15)11-27-20-22-7-1-8-23-20/h1-10,12H,11H2,(H,25,26)
InChIKeyTZMVWTJAWYTWNZ-UHFFFAOYSA-N
XLogP3.94
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid (CID 162757042) is 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ccnc(COc4ncccn4)c3)cs2)cc1.
What is the InChIKey of 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is TZMVWTJAWYTWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-19(26)14-4-2-13(3-5-14)18-24-17(12-28-18)15-6-9-21-16(10-15)11-27-20-22-7-1-8-23-20/h1-10,12H,11H2,(H,25,26).
What are the key properties of 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid?
4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 390.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(pyrimidin-2-yloxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).