N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

C21H18N4O2S2 — CID 44522320

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCC(Nc1ncc(-c2ccsc2)c(-c2nccs2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18N4O2S2/c1-13(14-2-3-17-18(10-14)27-7-6-26-17)24-21-23-11-16(15-4-8-28-12-15)19(25-21)20-22-5-9-29-20/h2-5,8-13H,6-7H2,1H3,(H,23,24,25)
InChIKeyUOMZXSNOIQKCRC-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.27
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (PubChem CID 44522320) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
PubChem CID44522320
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCC(Nc1ncc(-c2ccsc2)c(-c2nccs2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18N4O2S2/c1-13(14-2-3-17-18(10-14)27-7-6-26-17)24-21-23-11-16(15-4-8-28-12-15)19(25-21)20-22-5-9-29-20/h2-5,8-13H,6-7H2,1H3,(H,23,24,25)
InChIKeyUOMZXSNOIQKCRC-UHFFFAOYSA-N
XLogP5.27
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (CID 44522320) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is CC(Nc1ncc(-c2ccsc2)c(-c2nccs2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The InChIKey is UOMZXSNOIQKCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-13(14-2-3-17-18(10-14)27-7-6-26-17)24-21-23-11-16(15-4-8-28-12-15)19(25-21)20-22-5-9-29-20/h2-5,8-13H,6-7H2,1H3,(H,23,24,25).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine has a molecular weight of 422.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is sourced from PubChem (CID 44522320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).