4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine

C20H16N4OS — CID 46879638

IUPAC4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1
InChIInChI=1S/C20H16N4OS/c21-20-22-8-7-15(24-20)12-5-6-16-18(10-12)26-19(23-16)14-9-13-3-1-2-4-17(13)25-11-14/h1-8,10,14H,9,11H2,(H2,21,22,24)
InChIKeyWWVZNRRDWRTNIA-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.05
Rot. Bonds2

About 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine

4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine (PubChem CID 46879638) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine
PubChem CID46879638
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1
InChIInChI=1S/C20H16N4OS/c21-20-22-8-7-15(24-20)12-5-6-16-18(10-12)26-19(23-16)14-9-13-3-1-2-4-17(13)25-11-14/h1-8,10,14H,9,11H2,(H2,21,22,24)
InChIKeyWWVZNRRDWRTNIA-UHFFFAOYSA-N
XLogP4.05
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine (CID 46879638) is 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine is Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1.
What is the InChIKey of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The InChIKey is WWVZNRRDWRTNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c21-20-22-8-7-15(24-20)12-5-6-16-18(10-12)26-19(23-16)14-9-13-3-1-2-4-17(13)25-11-14/h1-8,10,14H,9,11H2,(H2,21,22,24).
What are the key properties of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine has a molecular weight of 360.44 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 46879638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).