4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid

C24H22N4O3S — CID 142472980

IUPAC4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3ccc4scnc4c3)ncn2)cc1OC1CCC1
InChIInChI=1S/C24H22N4O3S/c29-24(30)18-6-5-16(11-21(18)31-17-2-1-3-17)19-12-23(27-13-26-19)25-9-8-15-4-7-22-20(10-15)28-14-32-22/h4-7,10-14,17H,1-3,8-9H2,(H,29,30)(H,25,26,27)
InChIKeyNZJBGPZHEJILNP-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.04
Rot. Bonds8

About 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid

4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid (PubChem CID 142472980) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid
PubChem CID142472980
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3ccc4scnc4c3)ncn2)cc1OC1CCC1
InChIInChI=1S/C24H22N4O3S/c29-24(30)18-6-5-16(11-21(18)31-17-2-1-3-17)19-12-23(27-13-26-19)25-9-8-15-4-7-22-20(10-15)28-14-32-22/h4-7,10-14,17H,1-3,8-9H2,(H,29,30)(H,25,26,27)
InChIKeyNZJBGPZHEJILNP-UHFFFAOYSA-N
XLogP5.04
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[1-[[6-(1,3-Benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid
CID 70978831
US11839613, Example 454
CID 135380117
US11839613, Example 361
CID 135381275
US11839613, Example 453
CID 135381459
US11839613, Example 449
CID 135381647
US11839613, Example 365
CID 135381662
US11839613, Example 366
CID 135381981
US11839613, Example 407
CID 149864939
US11839613, Example 404
CID 152657296
US11839613, Example 1
CID 135381249
US11839613, Example 14
CID 135380310
US11839613, Example 31
CID 135380413

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid?
The IUPAC name of 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid (CID 142472980) is 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid.
What is the SMILES notation for 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid?
The canonical SMILES for 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid is O=C(O)c1ccc(-c2cc(NCCc3ccc4scnc4c3)ncn2)cc1OC1CCC1.
What is the InChIKey of 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid?
The InChIKey is NZJBGPZHEJILNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c29-24(30)18-6-5-16(11-21(18)31-17-2-1-3-17)19-12-23(27-13-26-19)25-9-8-15-4-7-22-20(10-15)28-14-32-22/h4-7,10-14,17H,1-3,8-9H2,(H,29,30)(H,25,26,27).
What are the key properties of 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid?
4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid has a molecular weight of 446.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-cyclobutyloxybenzoic acid is sourced from PubChem (CID 142472980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).