3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

C18H15BrClN5 — CID 142877179

IUPAC3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
SMILESClC1=C(c2cc(NCc3cncnc3)c3ncc(Br)n3c2)C=CCC1
InChIInChI=1S/C18H15BrClN5/c19-17-9-24-18-16(23-8-12-6-21-11-22-7-12)5-13(10-25(17)18)14-3-1-2-4-15(14)20/h1,3,5-7,9-11,23H,2,4,8H2
InChIKeyOVCYIPGCLAJFTE-UHFFFAOYSA-N
MW416.71 g/mol
LogP4.80
Rot. Bonds4

About 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine (PubChem CID 142877179) has the molecular formula C18H15BrClN5 and a molecular weight of 416.71 g/mol. Its IUPAC name is 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine.

Molecular Properties

Compound Name3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
PubChem CID142877179
Molecular FormulaC18H15BrClN5
Molecular Weight416.71 g/mol
Exact Mass415.02
IUPAC Name3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
SMILESClC1=C(c2cc(NCc3cncnc3)c3ncc(Br)n3c2)C=CCC1
InChIInChI=1S/C18H15BrClN5/c19-17-9-24-18-16(23-8-12-6-21-11-22-7-12)5-13(10-25(17)18)14-3-1-2-4-15(14)20/h1,3,5-7,9-11,23H,2,4,8H2
InChIKeyOVCYIPGCLAJFTE-UHFFFAOYSA-N
XLogP4.80
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine?
The IUPAC name of 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine (CID 142877179) is 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine.
What is the SMILES notation for 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine?
The canonical SMILES for 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine is ClC1=C(c2cc(NCc3cncnc3)c3ncc(Br)n3c2)C=CCC1.
What is the InChIKey of 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine?
The InChIKey is OVCYIPGCLAJFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN5/c19-17-9-24-18-16(23-8-12-6-21-11-22-7-12)5-13(10-25(17)18)14-3-1-2-4-15(14)20/h1,3,5-7,9-11,23H,2,4,8H2.
What are the key properties of 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine?
3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine has a molecular weight of 416.71 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(2-chlorocyclohexa-1,5-dien-1-yl)-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine is sourced from PubChem (CID 142877179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).