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

C24H25N5O2S — CID 70908788

IUPAC4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
SMILESCN(C)CCOc1cc(-c2ccnc(N)n2)cc2sc(C3COc4ccccc4C3)nc12
InChIInChI=1S/C24H25N5O2S/c1-29(2)9-10-30-20-12-16(18-7-8-26-24(25)27-18)13-21-22(20)28-23(32-21)17-11-15-5-3-4-6-19(15)31-14-17/h3-8,12-13,17H,9-11,14H2,1-2H3,(H2,25,26,27)
InChIKeyXXRIRBQVCNZAOG-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.99
Rot. Bonds6

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

4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine (PubChem CID 70908788) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
PubChem CID70908788
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
SMILESCN(C)CCOc1cc(-c2ccnc(N)n2)cc2sc(C3COc4ccccc4C3)nc12
InChIInChI=1S/C24H25N5O2S/c1-29(2)9-10-30-20-12-16(18-7-8-26-24(25)27-18)13-21-22(20)28-23(32-21)17-11-15-5-3-4-6-19(15)31-14-17/h3-8,12-13,17H,9-11,14H2,1-2H3,(H2,25,26,27)
InChIKeyXXRIRBQVCNZAOG-UHFFFAOYSA-N
XLogP3.99
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine (CID 70908788) is 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine is CN(C)CCOc1cc(-c2ccnc(N)n2)cc2sc(C3COc4ccccc4C3)nc12.
What is the InChIKey of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The InChIKey is XXRIRBQVCNZAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-29(2)9-10-30-20-12-16(18-7-8-26-24(25)27-18)13-21-22(20)28-23(32-21)17-11-15-5-3-4-6-19(15)31-14-17/h3-8,12-13,17H,9-11,14H2,1-2H3,(H2,25,26,27).
What are the key properties of 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine has a molecular weight of 447.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70908788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).