2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine

C21H16ClFN4O3 — CID 58402573

IUPAC2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine
SMILESCOc1ccnc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12
InChIInChI=1S/C21H16ClFN4O3/c1-28-17-7-8-24-21-26-19(18-13(22)3-2-4-14(18)23)20(27(17)21)25-12-5-6-15-16(11-12)30-10-9-29-15/h2-8,11,25H,9-10H2,1H3
InChIKeyIRLYUASHRDYUPP-UHFFFAOYSA-N
MW426.84 g/mol
LogP4.71
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine

2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine (PubChem CID 58402573) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine
PubChem CID58402573
Molecular FormulaC21H16ClFN4O3
Molecular Weight426.84 g/mol
Exact Mass426.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine
SMILESCOc1ccnc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12
InChIInChI=1S/C21H16ClFN4O3/c1-28-17-7-8-24-21-26-19(18-13(22)3-2-4-14(18)23)20(27(17)21)25-12-5-6-15-16(11-12)30-10-9-29-15/h2-8,11,25H,9-10H2,1H3
InChIKeyIRLYUASHRDYUPP-UHFFFAOYSA-N
XLogP4.71
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine (CID 58402573) is 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[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)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine is COc1ccnc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine?
The InChIKey is IRLYUASHRDYUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c1-28-17-7-8-24-21-26-19(18-13(22)3-2-4-14(18)23)20(27(17)21)25-12-5-6-15-16(11-12)30-10-9-29-15/h2-8,11,25H,9-10H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine?
2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine has a molecular weight of 426.84 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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)-5-methoxyimidazo[1,2-a]pyrimidin-3-amine is sourced from PubChem (CID 58402573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).