2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine

C21H16ClFN4O2 — CID 58402533

IUPAC2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine
SMILESCc1cnc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIInChI=1S/C21H16ClFN4O2/c1-12-10-24-21-26-19(18-14(22)3-2-4-15(18)23)20(27(21)11-12)25-13-5-6-16-17(9-13)29-8-7-28-16/h2-6,9-11,25H,7-8H2,1H3
InChIKeyRRJZPUFFXBRUGL-UHFFFAOYSA-N
MW410.84 g/mol
LogP5.01
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine

2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine (PubChem CID 58402533) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine
PubChem CID58402533
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine
SMILESCc1cnc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIInChI=1S/C21H16ClFN4O2/c1-12-10-24-21-26-19(18-14(22)3-2-4-15(18)23)20(27(21)11-12)25-13-5-6-16-17(9-13)29-8-7-28-16/h2-6,9-11,25H,7-8H2,1H3
InChIKeyRRJZPUFFXBRUGL-UHFFFAOYSA-N
XLogP5.01
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.84
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine (CID 58402533) is 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine is Cc1cnc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n2c1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine?
The InChIKey is RRJZPUFFXBRUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-12-10-24-21-26-19(18-14(22)3-2-4-15(18)23)20(27(21)11-12)25-13-5-6-16-17(9-13)29-8-7-28-16/h2-6,9-11,25H,7-8H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine?
2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine has a molecular weight of 410.84 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyrimidin-3-amine is sourced from PubChem (CID 58402533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).